1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea

C15H13ClN4S — CID 13196115

IUPAC1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea
SMILESS=C(NCc1nc2ccccc2[nH]1)Nc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN4S/c16-10-4-3-5-11(8-10)18-15(21)17-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H,19,20)(H2,17,18,21)
InChIKeyPKLHUDGJJRIQJT-UHFFFAOYSA-N
MW316.82 g/mol
LogP3.70
Rot. Bonds3

About 1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea

1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea (PubChem CID 13196115) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea
PubChem CID13196115
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea
SMILESS=C(NCc1nc2ccccc2[nH]1)Nc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN4S/c16-10-4-3-5-11(8-10)18-15(21)17-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H,19,20)(H2,17,18,21)
InChIKeyPKLHUDGJJRIQJT-UHFFFAOYSA-N
XLogP3.70
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-(1H-benzimidazol-2-ylmethyl)thiourea
CID 13291870
1-(1H-benzimidazol-2-ylmethyl)-3-(3-ethylphenyl)urea
CID 3844150
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea
CID 4745732
1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 3061161
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
N-(1H-benzimidazol-2-ylmethyl)-2,5-dichloropyridine-4-carboxamide
CID 105055625
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 13196132
N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]propanamide
CID 20933779
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea (CID 13196115) is 1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea is S=C(NCc1nc2ccccc2[nH]1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea?
The InChIKey is PKLHUDGJJRIQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-10-4-3-5-11(8-10)18-15(21)17-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea?
1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea has a molecular weight of 316.82 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylmethyl)-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 13196115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).