4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione

C16H15ClN2S — CID 63546403

IUPAC4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(Cc1ccccc1)n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C16H15ClN2S/c1-11(10-12-6-3-2-4-7-12)19-15-13(17)8-5-9-14(15)18-16(19)20/h2-9,11H,10H2,1H3,(H,18,20)
InChIKeyOMHNSPIEECGEGV-UHFFFAOYSA-N
MW302.83 g/mol
LogP5.16
Rot. Bonds3

About 4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione

4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 63546403) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione
PubChem CID63546403
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(Cc1ccccc1)n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C16H15ClN2S/c1-11(10-12-6-3-2-4-7-12)19-15-13(17)8-5-9-14(15)18-16(19)20/h2-9,11H,10H2,1H3,(H,18,20)
InChIKeyOMHNSPIEECGEGV-UHFFFAOYSA-N
XLogP5.16
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.83
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione (CID 63546403) is 4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione is CC(Cc1ccccc1)n1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is OMHNSPIEECGEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-11(10-12-6-3-2-4-7-12)19-15-13(17)8-5-9-14(15)18-16(19)20/h2-9,11H,10H2,1H3,(H,18,20).
What are the key properties of 4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione?
4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 302.83 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-phenylpropan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 63546403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).