1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea

C21H19N5O2S2 — CID 139841650

IUPAC1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C21H19N5O2S2/c22-30(27,28)17-12-10-16(11-13-17)23-21(29)25-20-24-18-8-4-5-9-19(18)26(20)14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,22,27,28)(H2,23,24,25,29)
InChIKeyDEJXUOXTJNZKJI-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.54
Rot. Bonds5

About 1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea

1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 139841650) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID139841650
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC Name1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C21H19N5O2S2/c22-30(27,28)17-12-10-16(11-13-17)23-21(29)25-20-24-18-8-4-5-9-19(18)26(20)14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,22,27,28)(H2,23,24,25,29)
InChIKeyDEJXUOXTJNZKJI-UHFFFAOYSA-N
XLogP3.54
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea
CID 5470588
1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea
CID 139841677
1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea
CID 4306916
2-[(1-benzylbenzimidazol-2-yl)amino]ethanol
CID 2772581
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]acetamide
CID 867624
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]benzamide
CID 1111773
N-(1-benzylbenzimidazol-2-yl)-2,3-difluorobenzamide
CID 19577208
1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea
CID 19678434
N-(1-benzylbenzimidazol-2-yl)-4-cyanobenzamide
CID 35279688
1-benzyl-N-[(E)-ethylideneamino]benzimidazol-2-amine
CID 23266662
2-anilino-N-(4-sulfamoylphenyl)-2-sulfanylideneacetamide
CID 25049375
1-benzyl-N-[(1-benzylbenzimidazol-2-yl)methyl]benzimidazol-2-amine
CID 2859099

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea (CID 139841650) is 1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2nc3ccccc3n2Cc2ccccc2)cc1.
What is the InChIKey of 1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is DEJXUOXTJNZKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c22-30(27,28)17-12-10-16(11-13-17)23-21(29)25-20-24-18-8-4-5-9-19(18)26(20)14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,22,27,28)(H2,23,24,25,29).
What are the key properties of 1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea?
1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 437.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 139841650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).