2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide

C10H10ClN3OS — CID 104836264

IUPAC2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
SMILESCNC(=O)Cn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C10H10ClN3OS/c1-12-8(15)5-14-7-4-2-3-6(11)9(7)13-10(14)16/h2-4H,5H2,1H3,(H,12,15)(H,13,16)
InChIKeyVQZRZICMZSEXDZ-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.10
Rot. Bonds2

About 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide

2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide (PubChem CID 104836264) has the molecular formula C10H10ClN3OS and a molecular weight of 255.73 g/mol. Its IUPAC name is 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
PubChem CID104836264
Molecular FormulaC10H10ClN3OS
Molecular Weight255.73 g/mol
Exact Mass255.02
IUPAC Name2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
SMILESCNC(=O)Cn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C10H10ClN3OS/c1-12-8(15)5-14-7-4-2-3-6(11)9(7)13-10(14)16/h2-4H,5H2,1H3,(H,12,15)(H,13,16)
InChIKeyVQZRZICMZSEXDZ-UHFFFAOYSA-N
XLogP2.10
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.10
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

2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
CID 113392992
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
CID 104836650
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836653
5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
CID 106235969
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
7-chloro-3-(2-cyclopropylpropyl)-1H-benzimidazole-2-thione
CID 113475622
2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetic acid
CID 69319212
3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide?
The IUPAC name of 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide (CID 104836264) is 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide is CNC(=O)Cn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide?
The InChIKey is VQZRZICMZSEXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS/c1-12-8(15)5-14-7-4-2-3-6(11)9(7)13-10(14)16/h2-4H,5H2,1H3,(H,12,15)(H,13,16).
What are the key properties of 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide?
2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide has a molecular weight of 255.73 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 104836264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).