2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide

C11H9N5S — CID 140541852

IUPAC2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide
SMILESNC(=S)n1ccnc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C11H9N5S/c12-11(17)16-6-5-13-10(16)9-14-7-3-1-2-4-8(7)15-9/h1-6H,(H2,12,17)(H,14,15)
InChIKeyHRNHTQNLGCGTTJ-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.52
Rot. Bonds1

About 2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide

2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide (PubChem CID 140541852) has the molecular formula C11H9N5S and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide
PubChem CID140541852
Molecular FormulaC11H9N5S
Molecular Weight243.30 g/mol
Exact Mass243.06
IUPAC Name2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide
SMILESNC(=S)n1ccnc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C11H9N5S/c12-11(17)16-6-5-13-10(16)9-14-7-3-1-2-4-8(7)15-9/h1-6H,(H2,12,17)(H,14,15)
InChIKeyHRNHTQNLGCGTTJ-UHFFFAOYSA-N
XLogP1.52
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide 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

2-(1-methylimidazol-2-yl)-1H-benzimidazole
CID 20807349
2-(1H-benzimidazol-2-yl)benzamide
CID 23510026
2-[4-(1H-imidazol-2-yl)phenyl]-1H-benzimidazole
CID 76845877
5-(1H-benzimidazol-2-yl)pyrimidine-2,4-diamine
CID 102284104
2-imidazo[1,2-a]pyridin-7-yl-1H-benzimidazole
CID 18327502
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
2-[4-(1H-benzimidazol-2-yl)imidazol-1-yl]ethanamine
CID 107495752
platinum;2-pyridin-2-yl-1H-benzimidazole
CID 174864241
2-(1-methylimidazol-4-yl)-1H-benzimidazole
CID 45078360
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
3-(1H-benzimidazol-2-yl)-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
CID 135884177
2-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]imidazol-2-yl]-1H-benzimidazole
CID 95222460

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide?
The IUPAC name of 2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide (CID 140541852) is 2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide is NC(=S)n1ccnc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide?
The InChIKey is HRNHTQNLGCGTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5S/c12-11(17)16-6-5-13-10(16)9-14-7-3-1-2-4-8(7)15-9/h1-6H,(H2,12,17)(H,14,15).
What are the key properties of 2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide?
2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide has a molecular weight of 243.30 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)imidazole-1-carbothioamide is sourced from PubChem (CID 140541852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).