1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea

C18H19N5OS — CID 8659503

IUPAC1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)Cn2cnc3ccccc32)c1
InChIInChI=1S/C18H19N5OS/c1-12-7-8-13(2)15(9-12)20-18(25)22-21-17(24)10-23-11-19-14-5-3-4-6-16(14)23/h3-9,11H,10H2,1-2H3,(H,21,24)(H2,20,22,25)
InChIKeyRPOFGQIAGOKSAA-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.67
Rot. Bonds3

About 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea

1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 8659503) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea
PubChem CID8659503
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)Cn2cnc3ccccc32)c1
InChIInChI=1S/C18H19N5OS/c1-12-7-8-13(2)15(9-12)20-18(25)22-21-17(24)10-23-11-19-14-5-3-4-6-16(14)23/h3-9,11H,10H2,1-2H3,(H,21,24)(H2,20,22,25)
InChIKeyRPOFGQIAGOKSAA-UHFFFAOYSA-N
XLogP2.67
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.67
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

1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,3-dimethylphenyl)thiourea
CID 8659501
3-(benzimidazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 25349690
1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8659494
N-(2-amino-4-methylphenyl)-2-(benzimidazol-1-yl)acetamide
CID 43376196
2-(benzimidazol-1-yl)-N-[1-(3-methylphenyl)pyrazol-3-yl]acetamide
CID 16678852
1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
CID 8682794
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
CID 2408717
2-(benzimidazol-1-yl)-N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]acetamide
CID 135816002
2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea
CID 8600216
2-(benzimidazol-1-yl)-N-(4-chloro-3-methylphenyl)acetamide
CID 6459558
1-(2-fluorophenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea
CID 9468840

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea (CID 8659503) is 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)NNC(=O)Cn2cnc3ccccc32)c1.
What is the InChIKey of 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is RPOFGQIAGOKSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-12-7-8-13(2)15(9-12)20-18(25)22-21-17(24)10-23-11-19-14-5-3-4-6-16(14)23/h3-9,11H,10H2,1-2H3,(H,21,24)(H2,20,22,25).
What are the key properties of 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea?
1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 353.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 8659503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).