6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione

C13H15IN2S2 — CID 113487852

IUPAC6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1CC1CCSCC1
InChIInChI=1S/C13H15IN2S2/c14-10-1-2-12-11(7-10)15-13(17)16(12)8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17)
InChIKeyQSPGQPWEXRDACQ-UHFFFAOYSA-N
MW390.32 g/mol
LogP4.45
Rot. Bonds2

About 6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione

6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 113487852) has the molecular formula C13H15IN2S2 and a molecular weight of 390.32 g/mol. Its IUPAC name is 6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID113487852
Molecular FormulaC13H15IN2S2
Molecular Weight390.32 g/mol
Exact Mass389.97
IUPAC Name6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1CC1CCSCC1
InChIInChI=1S/C13H15IN2S2/c14-10-1-2-12-11(7-10)15-13(17)16(12)8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17)
InChIKeyQSPGQPWEXRDACQ-UHFFFAOYSA-N
XLogP4.45
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66081717
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659824
3-[(1-ethylpyrrolidin-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66064511
3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081886
6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 66066675
3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501826
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336
3-(cyclohexylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501831
3-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66063923
3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
6-iodo-3-octyl-1H-benzimidazole-2-thione
CID 115569119
2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile
CID 107297112

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione (CID 113487852) is 6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(I)ccc2n1CC1CCSCC1.
What is the InChIKey of 6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is QSPGQPWEXRDACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2S2/c14-10-1-2-12-11(7-10)15-13(17)16(12)8-9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,17).
What are the key properties of 6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione?
6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 390.32 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 113487852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).