1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea

C23H19N5OS — CID 139841677

IUPAC1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea
SMILESCOc1ccc(Cn2c(NC(=S)Nc3ccc(C#N)cc3)nc3ccccc32)cc1
InChIInChI=1S/C23H19N5OS/c1-29-19-12-8-17(9-13-19)15-28-21-5-3-2-4-20(21)26-22(28)27-23(30)25-18-10-6-16(14-24)7-11-18/h2-13H,15H2,1H3,(H2,25,26,27,30)
InChIKeyFPBBHTCBUFYSHE-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.77
Rot. Bonds5

About 1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea

1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea (PubChem CID 139841677) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea
PubChem CID139841677
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea
SMILESCOc1ccc(Cn2c(NC(=S)Nc3ccc(C#N)cc3)nc3ccccc32)cc1
InChIInChI=1S/C23H19N5OS/c1-29-19-12-8-17(9-13-19)15-28-21-5-3-2-4-20(21)26-22(28)27-23(30)25-18-10-6-16(14-24)7-11-18/h2-13H,15H2,1H3,(H2,25,26,27,30)
InChIKeyFPBBHTCBUFYSHE-UHFFFAOYSA-N
XLogP4.77
TPSA74.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(propylamino)benzimidazol-1-yl]methyl]benzonitrile
CID 82359745
1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea
CID 5470588
N-(1-benzylbenzimidazol-2-yl)-4-cyanobenzamide
CID 35279688
1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea
CID 139841650
4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8658135
2-(4-cyanoanilino)-N-(1-ethylbenzimidazol-2-yl)acetamide
CID 60563007
4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]benzonitrile
CID 134083964
4-cyano-N-(1-ethylbenzimidazol-2-yl)benzamide
CID 27148276
1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
CID 23904984
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46731944
N-(1-ethylbenzimidazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 6494094
methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate
CID 175084263

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea?
The IUPAC name of 1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea (CID 139841677) is 1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea is COc1ccc(Cn2c(NC(=S)Nc3ccc(C#N)cc3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea?
The InChIKey is FPBBHTCBUFYSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-29-19-12-8-17(9-13-19)15-28-21-5-3-2-4-20(21)26-22(28)27-23(30)25-18-10-6-16(14-24)7-11-18/h2-13H,15H2,1H3,(H2,25,26,27,30).
What are the key properties of 1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea?
1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea has a molecular weight of 413.51 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]thiourea is sourced from PubChem (CID 139841677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).