1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea

C22H20N4S — CID 5470588

IUPAC1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea
SMILESCc1nc2ccccc2n1Cc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C22H20N4S/c1-16-23-20-9-5-6-10-21(20)26(16)15-17-11-13-19(14-12-17)25-22(27)24-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H2,24,25,27)
InChIKeyQMBZZYNACTZEQY-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.20
Rot. Bonds4

About 1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea

1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea (PubChem CID 5470588) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea
PubChem CID5470588
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea
SMILESCc1nc2ccccc2n1Cc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C22H20N4S/c1-16-23-20-9-5-6-10-21(20)26(16)15-17-11-13-19(14-12-17)25-22(27)24-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H2,24,25,27)
InChIKeyQMBZZYNACTZEQY-UHFFFAOYSA-N
XLogP5.20
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea
CID 139841650
1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea
CID 139841677
1-(3-bromophenyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]thiourea
CID 9237587
2-methyl-N-phenylbenzimidazole-1-carbothioamide
CID 21206381
2-methyl-1-[[2-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
CID 154733183
2-bromo-5-[(2-methylbenzimidazol-1-yl)methyl]aniline
CID 115557285
2-chloro-5-[(2-methylbenzimidazol-1-yl)methyl]aniline
CID 43349882
(E)-1,2-bis(1-benzylbenzimidazol-2-yl)ethene-1,2-diol
CID 3113691
1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol
CID 168637879
N-(4-iodophenyl)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 7755726
1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole
CID 709571

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea (CID 5470588) is 1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea is Cc1nc2ccccc2n1Cc1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea?
The InChIKey is QMBZZYNACTZEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c1-16-23-20-9-5-6-10-21(20)26(16)15-17-11-13-19(14-12-17)25-22(27)24-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea?
1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea has a molecular weight of 372.50 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 5470588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).