1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea

C21H17ClN4O2S — CID 21154618

IUPAC1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea
SMILESO=C(NSc1ccc(Cl)cc1)Nc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H17ClN4O2S/c22-14-5-11-17(12-6-14)29-26-21(27)23-15-7-9-16(10-8-15)28-13-20-24-18-3-1-2-4-19(18)25-20/h1-12H,13H2,(H,24,25)(H2,23,26,27)
InChIKeyIRNYWGOYFCYYQT-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.62
Rot. Bonds6

About 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea

1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea (PubChem CID 21154618) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea
PubChem CID21154618
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea
SMILESO=C(NSc1ccc(Cl)cc1)Nc1ccc(OCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H17ClN4O2S/c22-14-5-11-17(12-6-14)29-26-21(27)23-15-7-9-16(10-8-15)28-13-20-24-18-3-1-2-4-19(18)25-20/h1-12H,13H2,(H,24,25)(H2,23,26,27)
InChIKeyIRNYWGOYFCYYQT-UHFFFAOYSA-N
XLogP5.62
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea 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

1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methylphenyl)sulfanylurea
CID 21154625
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(2-phenylphenyl)sulfanylurea
CID 21154631
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
CID 3069269
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)acetamide
CID 8762462
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(4-ethoxyphenyl)urea
CID 50825327
2-[[4-(2-pyridin-3-ylphenyl)phenoxy]methyl]-1H-benzimidazole
CID 44600083
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66526990
1-[4-(1H-benzimidazol-2-ylmethoxy)-2-methylphenyl]-3-(3,4-dichlorophenyl)thiourea
CID 134465955
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 66526473
2-[(4-chlorophenoxy)methyl]-5,6-difluoro-1H-benzimidazole
CID 60979188
1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-cyclohexylthiourea
CID 172640632

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea?
The IUPAC name of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea (CID 21154618) is 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea is O=C(NSc1ccc(Cl)cc1)Nc1ccc(OCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea?
The InChIKey is IRNYWGOYFCYYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c22-14-5-11-17(12-6-14)29-26-21(27)23-15-7-9-16(10-8-15)28-13-20-24-18-3-1-2-4-19(18)25-20/h1-12H,13H2,(H,24,25)(H2,23,26,27).
What are the key properties of 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea?
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea has a molecular weight of 424.91 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)sulfanylurea is sourced from PubChem (CID 21154618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).