1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

C13H15N3S2 — CID 3001167

IUPAC1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCc1ccccc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C13H15N3S2/c1-10-4-2-3-5-11(10)6-7-14-12(17)16-13-15-8-9-18-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,17)
InChIKeyVTSYVNSWDAGAAS-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.98
Rot. Bonds4

About 1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3001167) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3001167
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
SMILESCc1ccccc1CCNC(=S)Nc1nccs1
InChIInChI=1S/C13H15N3S2/c1-10-4-2-3-5-11(10)6-7-14-12(17)16-13-15-8-9-18-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,17)
InChIKeyVTSYVNSWDAGAAS-UHFFFAOYSA-N
XLogP2.98
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)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-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea (CID 3001167) is 1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is Cc1ccccc1CCNC(=S)Nc1nccs1.
What is the InChIKey of 1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is VTSYVNSWDAGAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-10-4-2-3-5-11(10)6-7-14-12(17)16-13-15-8-9-18-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea?
1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 277.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3001167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).