2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide

C11H12ClN3OS — CID 54950587

IUPAC2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C11H12ClN3OS/c1-6(10(16)13-2)15-9-7(12)4-3-5-8(9)14-11(15)17/h3-6H,1-2H3,(H,13,16)(H,14,17)
InChIKeyHREMJVUVHPGQGP-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.66
Rot. Bonds2

About 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide

2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide (PubChem CID 54950587) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
PubChem CID54950587
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C11H12ClN3OS/c1-6(10(16)13-2)15-9-7(12)4-3-5-8(9)14-11(15)17/h3-6H,1-2H3,(H,13,16)(H,14,17)
InChIKeyHREMJVUVHPGQGP-UHFFFAOYSA-N
XLogP2.66
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
The IUPAC name of 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide (CID 54950587) is 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide.
What is the SMILES notation for 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
The canonical SMILES for 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide is CNC(=O)C(C)n1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
The InChIKey is HREMJVUVHPGQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-6(10(16)13-2)15-9-7(12)4-3-5-8(9)14-11(15)17/h3-6H,1-2H3,(H,13,16)(H,14,17).
What are the key properties of 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide has a molecular weight of 269.76 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 54950587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).