N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide

C15H29N5O2S — CID 110047540

IUPACN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide
SMILESCCC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCSC)C1
InChIInChI=1S/C15H29N5O2S/c1-5-13(21)20-8-6-12(11-20)18-15(16-7-9-23-4)17-10-14(22)19(2)3/h12H,5-11H2,1-4H3,(H2,16,17,18)
InChIKeyKFCDTTWMWPLVTR-UHFFFAOYSA-N
MW343.50 g/mol
LogP-0.02
Rot. Bonds7

About N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide

N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide (PubChem CID 110047540) has the molecular formula C15H29N5O2S and a molecular weight of 343.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide
PubChem CID110047540
Molecular FormulaC15H29N5O2S
Molecular Weight343.50 g/mol
Exact Mass343.20
IUPAC NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide
SMILESCCC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCSC)C1
InChIInChI=1S/C15H29N5O2S/c1-5-13(21)20-8-6-12(11-20)18-15(16-7-9-23-4)17-10-14(22)19(2)3/h12H,5-11H2,1-4H3,(H2,16,17,18)
InChIKeyKFCDTTWMWPLVTR-UHFFFAOYSA-N
XLogP-0.02
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(cyclohexylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110047520
N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110047505
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038930
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111907240
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(4-propylcyclohexyl)amino]methylidene]amino]acetamide
CID 110040397
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040430
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038863
N,N-dimethyl-2-[[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110039210
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862973
2-[[[[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045494
2-[[(cyclopentylamino)-(6-methylsulfanylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033795

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide (CID 110047540) is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide is CCC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCSC)C1.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide?
The InChIKey is KFCDTTWMWPLVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O2S/c1-5-13(21)20-8-6-12(11-20)18-15(16-7-9-23-4)17-10-14(22)19(2)3/h12H,5-11H2,1-4H3,(H2,16,17,18).
What are the key properties of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide has a molecular weight of 343.50 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide is sourced from PubChem (CID 110047540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).