N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate

C114H305N22O29S15- — CID 161025440

IUPACN',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate
SMILESCC.CC.CC.CC.CC(C)S.CC(C)S(=O)(=O)NCCCn1ccnc1.CC(C)S(=O)[O-].CC(C)SCc1ccccn1.CC(C)SNC1CCN(C)CC1.CC(C)SNCCCN(C)C.CC(C)SNCCN(C)C.CCCCNSC(C)C.CCCCNSC(C)C.CCCNSC(C)C.CCCNSC(C)C.CCNSC(C)C.CNCCCNSC(C)C.Cc1ccnc(CSC(C)C)n1.Cc1nccs1.NCCCN1CCOCC1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C9H17N3O2S.C9H20N2S.C9H14N2S.C9H13NS.C8H20N2S.C7H16N2O.2C7H18N2S.2C7H17NS.2C6H15NS.C5H13NS.C4H5NS.C3H8O2S.C3H8S.4C2H6.24H2O/c1-9(2)15(13,14)11-4-3-6-12-7-5-10-8-12;1-8(2)12-10-9-4-6-11(3)7-5-9;1-7(2)12-6-9-10-5-4-8(3)11-9;1-8(2)11-7-9-5-3-4-6-10-9;1-8(2)11-9-6-5-7-10(3)4;8-2-1-3-9-4-6-10-7-5-9;1-7(2)10-8-5-6-9(3)4;1-7(2)10-9-6-4-5-8-3;2*1-4-5-6-8-9-7(2)3;2*1-4-5-7-8-6(2)3;1-4-6-7-5(2)3;1-4-5-2-3-6-4;1-3(2)6(4)5;1-3(2)4;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;/h5,7-9,11H,3-4,6H2,1-2H3;8-10H,4-7H2,1-3H3;4-5,7H,6H2,1-3H3;3-6,8H,7H2,1-2H3;8-9H,5-7H2,1-4H3;1-8H2;7-8H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3;2*7-8H,4-6H2,1-3H3;2*6-7H,4-5H2,1-3H3;5-6H,4H2,1-3H3;2-3H,1H3;3H,1-2H3,(H,4,5);3-4H,1-2H3;4*1-2H3;24*1H2/p-1
InChIKeyXVHCXFKDIHNLDO-UHFFFAOYSA-M
MW2929.82 g/mol
LogP9.13
Rot. Bonds57

About N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate

N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate (PubChem CID 161025440) has the molecular formula C114H305N22O29S15- and a molecular weight of 2929.82 g/mol. Its IUPAC name is N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate.

Molecular Properties

Compound NameN',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate
PubChem CID161025440
Molecular FormulaC114H305N22O29S15-
Molecular Weight2929.82 g/mol
Exact Mass2926.89
IUPAC NameN',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate
SMILESCC.CC.CC.CC.CC(C)S.CC(C)S(=O)(=O)NCCCn1ccnc1.CC(C)S(=O)[O-].CC(C)SCc1ccccn1.CC(C)SNC1CCN(C)CC1.CC(C)SNCCCN(C)C.CC(C)SNCCN(C)C.CCCCNSC(C)C.CCCCNSC(C)C.CCCNSC(C)C.CCCNSC(C)C.CCNSC(C)C.CNCCCNSC(C)C.Cc1ccnc(CSC(C)C)n1.Cc1nccs1.NCCCN1CCOCC1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C9H17N3O2S.C9H20N2S.C9H14N2S.C9H13NS.C8H20N2S.C7H16N2O.2C7H18N2S.2C7H17NS.2C6H15NS.C5H13NS.C4H5NS.C3H8O2S.C3H8S.4C2H6.24H2O/c1-9(2)15(13,14)11-4-3-6-12-7-5-10-8-12;1-8(2)12-10-9-4-6-11(3)7-5-9;1-7(2)12-6-9-10-5-4-8(3)11-9;1-8(2)11-7-9-5-3-4-6-10-9;1-8(2)11-9-6-5-7-10(3)4;8-2-1-3-9-4-6-10-7-5-9;1-7(2)10-8-5-6-9(3)4;1-7(2)10-9-6-4-5-8-3;2*1-4-5-6-8-9-7(2)3;2*1-4-5-7-8-6(2)3;1-4-6-7-5(2)3;1-4-5-2-3-6-4;1-3(2)6(4)5;1-3(2)4;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;/h5,7-9,11H,3-4,6H2,1-2H3;8-10H,4-7H2,1-3H3;4-5,7H,6H2,1-3H3;3-6,8H,7H2,1-2H3;8-9H,5-7H2,1-4H3;1-8H2;7-8H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3;2*7-8H,4-6H2,1-3H3;2*6-7H,4-5H2,1-3H3;5-6H,4H2,1-3H3;2-3H,1H3;3H,1-2H3,(H,4,5);3-4H,1-2H3;4*1-2H3;24*1H2/p-1
InChIKeyXVHCXFKDIHNLDO-UHFFFAOYSA-M
XLogP9.13
TPSA1080.19 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds57
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002929.82
LogP ≤ 59.13
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate?
The IUPAC name of N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate (CID 161025440) is N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate.
What is the SMILES notation for N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate?
The canonical SMILES for N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate is CC.CC.CC.CC.CC(C)S.CC(C)S(=O)(=O)NCCCn1ccnc1.CC(C)S(=O)[O-].CC(C)SCc1ccccn1.CC(C)SNC1CCN(C)CC1.CC(C)SNCCCN(C)C.CC(C)SNCCN(C)C.CCCCNSC(C)C.CCCCNSC(C)C.CCCNSC(C)C.CCCNSC(C)C.CCNSC(C)C.CNCCCNSC(C)C.Cc1ccnc(CSC(C)C)n1.Cc1nccs1.NCCCN1CCOCC1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate?
The InChIKey is XVHCXFKDIHNLDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N3O2S.C9H20N2S.C9H14N2S.C9H13NS.C8H20N2S.C7H16N2O.2C7H18N2S.2C7H17NS.2C6H15NS.C5H13NS.C4H5NS.C3H8O2S.C3H8S.4C2H6.24H2O/c1-9(2)15(13,14)11-4-3-6-12-7-5-10-8-12;1-8(2)12-10-9-4-6-11(3)7-5-9;1-7(2)12-6-9-10-5-4-8(3)11-9;1-8(2)11-7-9-5-3-4-6-10-9;1-8(2)11-9-6-5-7-10(3)4;8-2-1-3-9-4-6-10-7-5-9;1-7(2)10-8-5-6-9(3)4;1-7(2)10-9-6-4-5-8-3;2*1-4-5-6-8-9-7(2)3;2*1-4-5-7-8-6(2)3;1-4-6-7-5(2)3;1-4-5-2-3-6-4;1-3(2)6(4)5;1-3(2)4;4*1-2;;;;;;;;;;;;;;;;;;;;;;;;/h5,7-9,11H,3-4,6H2,1-2H3;8-10H,4-7H2,1-3H3;4-5,7H,6H2,1-3H3;3-6,8H,7H2,1-2H3;8-9H,5-7H2,1-4H3;1-8H2;7-8H,5-6H2,1-4H3;7-9H,4-6H2,1-3H3;2*7-8H,4-6H2,1-3H3;2*6-7H,4-5H2,1-3H3;5-6H,4H2,1-3H3;2-3H,1H3;3H,1-2H3,(H,4,5);3-4H,1-2H3;4*1-2H3;24*1H2/p-1.
What are the key properties of N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate?
N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate has a molecular weight of 2929.82 g/mol, XLogP of 9.13, 57 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-propan-2-ylsulfanylethane-1,2-diamine;N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine;ethane;N-(3-imidazol-1-ylpropyl)propane-2-sulfonamide;4-methyl-2-(propan-2-ylsulfanylmethyl)pyrimidine;1-methyl-N-propan-2-ylsulfanylpiperidin-4-amine;N-methyl-N'-propan-2-ylsulfanylpropane-1,3-diamine;2-methyl-1,3-thiazole;3-morpholin-4-ylpropan-1-amine;propane-2-sulfinate;propane-2-thiol;bis(N-propan-2-ylsulfanylbutan-1-amine);N-propan-2-ylsulfanylethanamine;2-(propan-2-ylsulfanylmethyl)pyridine;bis(N-propan-2-ylsulfanylpropan-1-amine);tetracosahydrate is sourced from PubChem (CID 161025440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).