N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide

C11H13N3OS — CID 117058622

IUPACN-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide
SMILESCCCNC(=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C11H13N3OS/c1-2-7-12-10(15)14-9-6-4-3-5-8(9)13-11(14)16/h3-6H,2,7H2,1H3,(H,12,15)(H,13,16)
InChIKeyCRDPEGHXJFAWQA-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.67
Rot. Bonds2

About N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide

N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide (PubChem CID 117058622) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide
PubChem CID117058622
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC NameN-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide
SMILESCCCNC(=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C11H13N3OS/c1-2-7-12-10(15)14-9-6-4-3-5-8(9)13-11(14)16/h3-6H,2,7H2,1H3,(H,12,15)(H,13,16)
InChIKeyCRDPEGHXJFAWQA-UHFFFAOYSA-N
XLogP2.67
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 3005403
3-buta-1,3-dien-2-yl-1H-benzimidazole-2-thione
CID 13160821
N-tert-butyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 1085713
2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 6920692
(2-sulfanylidene-3H-benzimidazol-1-yl)urea
CID 123996940
2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate
CID 142842195
methyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
CID 61499556
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
CID 14453587
N-[2-(dimethylamino)ethyl]carbazole-9-carboxamide
CID 3027990
2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide
CID 43661139
zinc 3-methyl-1H-benzimidazole-2-thione
CID 18320450
N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 55206777

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide?
The IUPAC name of N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide (CID 117058622) is N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide.
What is the SMILES notation for N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide?
The canonical SMILES for N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide is CCCNC(=O)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide?
The InChIKey is CRDPEGHXJFAWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-7-12-10(15)14-9-6-4-3-5-8(9)13-11(14)16/h3-6H,2,7H2,1H3,(H,12,15)(H,13,16).
What are the key properties of N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide?
N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide has a molecular weight of 235.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-sulfanylidene-3H-benzimidazole-1-carboxamide is sourced from PubChem (CID 117058622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).