1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea

C18H18ClN5OS — CID 2325941

IUPAC1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
SMILESCCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C18H18ClN5OS/c1-3-24-11(2)20-15-10-12(4-9-16(15)24)17(25)22-23-18(26)21-14-7-5-13(19)6-8-14/h4-10H,3H2,1-2H3,(H,22,25)(H2,21,23,26)
InChIKeyILLPIPKIQVRVJS-UHFFFAOYSA-N
MW387.90 g/mol
LogP3.65
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea

1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea (PubChem CID 2325941) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
PubChem CID2325941
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
SMILESCCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C18H18ClN5OS/c1-3-24-11(2)20-15-10-12(4-9-16(15)24)17(25)22-23-18(26)21-14-7-5-13(19)6-8-14/h4-10H,3H2,1-2H3,(H,22,25)(H2,21,23,26)
InChIKeyILLPIPKIQVRVJS-UHFFFAOYSA-N
XLogP3.65
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 3614184
4-chloro-N-{1-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-yl}benzamide
CID 765689
1-[(4-chlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132980
1-[(2-chlorophenyl)methyl]-2-methyl-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44133328
1-[(3-chlorophenyl)methyl]-2-methyl-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44133329
1-[(4-chlorophenyl)methyl]-2-methyl-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44133330
2-(4-chlorophenylamino)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432946
2-[(1R)-1-[(4-chlorophenyl)sulfonylamino]ethyl]-1-ethylbenzimidazole-5-carboxamide
CID 59177097
[1-(4-Chlorophenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 71307834
2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzimidazole-5-carboxamide
CID 44246492
4-chloro-N-{1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-yl}benzamide
CID 1378950
1-(4-Chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]urea
CID 2324818

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea (CID 2325941) is 1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea is CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
The InChIKey is ILLPIPKIQVRVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-3-24-11(2)20-15-10-12(4-9-16(15)24)17(25)22-23-18(26)21-14-7-5-13(19)6-8-14/h4-10H,3H2,1-2H3,(H,22,25)(H2,21,23,26).
What are the key properties of 1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea?
1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea has a molecular weight of 387.90 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 2325941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).