5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide

C12H14ClN3OS — CID 106235969

IUPAC5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
SMILESNC(=O)CCCCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C12H14ClN3OS/c13-8-4-3-5-9-11(8)15-12(18)16(9)7-2-1-6-10(14)17/h3-5H,1-2,6-7H2,(H2,14,17)(H,15,18)
InChIKeyHWVOOTMTDVVGRC-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.01
Rot. Bonds5

About 5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide

5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide (PubChem CID 106235969) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide.

Molecular Properties

Compound Name5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
PubChem CID106235969
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
SMILESNC(=O)CCCCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C12H14ClN3OS/c13-8-4-3-5-9-11(8)15-12(18)16(9)7-2-1-6-10(14)17/h3-5H,1-2,6-7H2,(H2,14,17)(H,15,18)
InChIKeyHWVOOTMTDVVGRC-UHFFFAOYSA-N
XLogP3.01
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
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
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
CID 104836264
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959
7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 104836659
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
7-chloro-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 60789974

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide?
The IUPAC name of 5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide (CID 106235969) is 5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide.
What is the SMILES notation for 5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide?
The canonical SMILES for 5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide is NC(=O)CCCCn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide?
The InChIKey is HWVOOTMTDVVGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c13-8-4-3-5-9-11(8)15-12(18)16(9)7-2-1-6-10(14)17/h3-5H,1-2,6-7H2,(H2,14,17)(H,15,18).
What are the key properties of 5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide?
5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide has a molecular weight of 283.78 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide is sourced from PubChem (CID 106235969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).