N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol

C24H34N6O2S — CID 142211251

IUPACN-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol
SMILESCO.[H]/N=C(\N=C\C(N)CCCN)c1cccc(SNc2cccc(NC(=O)C3(C)CC3)c2)c1
InChIInChI=1S/C23H30N6OS.CH4O/c1-23(10-11-23)22(30)28-18-7-3-8-19(14-18)29-31-20-9-2-5-16(13-20)21(26)27-15-17(25)6-4-12-24;1-2/h2-3,5,7-9,13-15,17,26,29H,4,6,10-12,24-25H2,1H3,(H,28,30);2H,1H3/b26-21-,27-15+;
InChIKeyKCLOYDWTGRWZPQ-VVHZDKHWSA-N
MW470.64 g/mol
LogP3.62
Rot. Bonds10

About N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol

N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol (PubChem CID 142211251) has the molecular formula C24H34N6O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol.

Molecular Properties

Compound NameN-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol
PubChem CID142211251
Molecular FormulaC24H34N6O2S
Molecular Weight470.64 g/mol
Exact Mass470.25
IUPAC NameN-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol
SMILESCO.[H]/N=C(\N=C\C(N)CCCN)c1cccc(SNc2cccc(NC(=O)C3(C)CC3)c2)c1
InChIInChI=1S/C23H30N6OS.CH4O/c1-23(10-11-23)22(30)28-18-7-3-8-19(14-18)29-31-20-9-2-5-16(13-20)21(26)27-15-17(25)6-4-12-24;1-2/h2-3,5,7-9,13-15,17,26,29H,4,6,10-12,24-25H2,1H3,(H,28,30);2H,1H3/b26-21-,27-15+;
InChIKeyKCLOYDWTGRWZPQ-VVHZDKHWSA-N
XLogP3.62
TPSA149.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 53.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 142181068
N-[3-[[4-[5-(1,5-diaminopentyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-1-methylcyclopropane-1-carboxamide
CID 21061350
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[4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium
CID 143631339
N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828219
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CID 81486575
4-methyl-N-[3-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 63122404
1-N'-(3-acetamidophenyl)-1-N-(3-acetylphenyl)cyclopropane-1,1-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol?
The IUPAC name of N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol (CID 142211251) is N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol.
What is the SMILES notation for N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol?
The canonical SMILES for N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol is CO.[H]/N=C(\N=C\C(N)CCCN)c1cccc(SNc2cccc(NC(=O)C3(C)CC3)c2)c1.
What is the InChIKey of N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol?
The InChIKey is KCLOYDWTGRWZPQ-VVHZDKHWSA-N. The full InChI is InChI=1S/C23H30N6OS.CH4O/c1-23(10-11-23)22(30)28-18-7-3-8-19(14-18)29-31-20-9-2-5-16(13-20)21(26)27-15-17(25)6-4-12-24;1-2/h2-3,5,7-9,13-15,17,26,29H,4,6,10-12,24-25H2,1H3,(H,28,30);2H,1H3/b26-21-,27-15+;.
What are the key properties of N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol?
N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol has a molecular weight of 470.64 g/mol, XLogP of 3.62, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[N-(2,5-diaminopentylidene)carbamimidoyl]phenyl]sulfanylamino]phenyl]-1-methylcyclopropane-1-carboxamide;methanol is sourced from PubChem (CID 142211251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).