7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione

C14H15ClN2S — CID 114095394

IUPAC7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1CC1(C2CC2)CC1
InChIInChI=1S/C14H15ClN2S/c15-10-2-1-3-11-12(10)16-13(18)17(11)8-14(6-7-14)9-4-5-9/h1-3,9H,4-8H2,(H,16,18)
InChIKeyUAQJVPFXVQAFPU-UHFFFAOYSA-N
MW278.81 g/mol
LogP4.54
Rot. Bonds3

About 7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione

7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 114095394) has the molecular formula C14H15ClN2S and a molecular weight of 278.81 g/mol. Its IUPAC name is 7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione
PubChem CID114095394
Molecular FormulaC14H15ClN2S
Molecular Weight278.81 g/mol
Exact Mass278.06
IUPAC Name7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1CC1(C2CC2)CC1
InChIInChI=1S/C14H15ClN2S/c15-10-2-1-3-11-12(10)16-13(18)17(11)8-14(6-7-14)9-4-5-9/h1-3,9H,4-8H2,(H,16,18)
InChIKeyUAQJVPFXVQAFPU-UHFFFAOYSA-N
XLogP4.54
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-3-(2-cyclopropylpropyl)-1H-benzimidazole-2-thione
CID 113475622
7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 104836493
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
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-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929
5-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)pentanamide
CID 106235969
7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 104836659
7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione (CID 114095394) is 7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione is S=c1[nH]c2c(Cl)cccc2n1CC1(C2CC2)CC1.
What is the InChIKey of 7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is UAQJVPFXVQAFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S/c15-10-2-1-3-11-12(10)16-13(18)17(11)8-14(6-7-14)9-4-5-9/h1-3,9H,4-8H2,(H,16,18).
What are the key properties of 7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 278.81 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(1-cyclopropylcyclopropyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 114095394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).