3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid

C12H25N5O2S2 — CID 23643140

IUPAC3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1CCSS1.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C8H14O2S2.C4H11N5/c9-8(10)4-2-1-3-7-5-6-11-12-7;1-9(2)4(7)8-3(5)6/h7H,1-6H2,(H,9,10);1-2H3,(H5,5,6,7,8)/t7-;/m1./s1
InChIKeyWQCCWBILCGRHMV-OGFXRTJISA-N
MW335.50 g/mol
LogP1.54
Rot. Bonds5

About 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid

3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid (PubChem CID 23643140) has the molecular formula C12H25N5O2S2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid.

Molecular Properties

Compound Name3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
PubChem CID23643140
Molecular FormulaC12H25N5O2S2
Molecular Weight335.50 g/mol
Exact Mass335.14
IUPAC Name3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1CCSS1.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C8H14O2S2.C4H11N5/c9-8(10)4-2-1-3-7-5-6-11-12-7;1-9(2)4(7)8-3(5)6/h7H,1-6H2,(H,9,10);1-2H3,(H5,5,6,7,8)/t7-;/m1./s1
InChIKeyWQCCWBILCGRHMV-OGFXRTJISA-N
XLogP1.54
TPSA128.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 175206792
4-(dithiolan-3-yl)butanoic acid
CID 20608098
3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid;4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
CID 42641294
(Z)-but-2-enedioic acid;N,N-dimethylethanamine;5-(dithiolan-3-yl)pentanamide
CID 156540452
(2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoic acid
CID 146650283
methyl (2S)-2-[5-[(3R)-dithiolan-3-yl]pentanoyl-methylamino]propanoate
CID 146597355
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
2-carbamimidoyl-1,1-dimethylguanidine;hexanedioic acid
CID 176517740
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid?
The IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid (CID 23643140) is 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid.
What is the SMILES notation for 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid?
The canonical SMILES for 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid is O=C(O)CCCC[C@@H]1CCSS1.[H]/N=C(/N=C(N)N)N(C)C.
What is the InChIKey of 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid?
The InChIKey is WQCCWBILCGRHMV-OGFXRTJISA-N. The full InChI is InChI=1S/C8H14O2S2.C4H11N5/c9-8(10)4-2-1-3-7-5-6-11-12-7;1-9(2)4(7)8-3(5)6/h7H,1-6H2,(H,9,10);1-2H3,(H5,5,6,7,8)/t7-;/m1./s1.
What are the key properties of 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid?
3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid has a molecular weight of 335.50 g/mol, XLogP of 1.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid is sourced from PubChem (CID 23643140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).