1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea

C17H18N4S — CID 151046273

IUPAC1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea
SMILESCc1cccc(CCN(C(N)=S)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H18N4S/c1-12-5-4-6-13(11-12)9-10-21(16(18)22)17-19-14-7-2-3-8-15(14)20-17/h2-8,11H,9-10H2,1H3,(H2,18,22)(H,19,20)
InChIKeyMDDPWTTUOUIVGO-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.16
Rot. Bonds4

About 1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea

1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea (PubChem CID 151046273) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea
PubChem CID151046273
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea
SMILESCc1cccc(CCN(C(N)=S)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H18N4S/c1-12-5-4-6-13(11-12)9-10-21(16(18)22)17-19-14-7-2-3-8-15(14)20-17/h2-8,11H,9-10H2,1H3,(H2,18,22)(H,19,20)
InChIKeyMDDPWTTUOUIVGO-UHFFFAOYSA-N
XLogP3.16
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea (CID 151046273) is 1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea is Cc1cccc(CCN(C(N)=S)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea?
The InChIKey is MDDPWTTUOUIVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-12-5-4-6-13(11-12)9-10-21(16(18)22)17-19-14-7-2-3-8-15(14)20-17/h2-8,11H,9-10H2,1H3,(H2,18,22)(H,19,20).
What are the key properties of 1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea?
1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea has a molecular weight of 310.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-1-[2-(3-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 151046273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).