1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

C19H21N3S — CID 800025

IUPAC1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)c(C)c1
InChIInChI=1S/C19H21N3S/c1-13-7-8-17(14(2)11-13)22-19(23)20-10-9-15-12-21-18-6-4-3-5-16(15)18/h3-8,11-12,21H,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyQTVJDZNRKCMTFE-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.31
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea (PubChem CID 800025) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
PubChem CID800025
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)c(C)c1
InChIInChI=1S/C19H21N3S/c1-13-7-8-17(14(2)11-13)22-19(23)20-10-9-15-12-21-18-6-4-3-5-16(15)18/h3-8,11-12,21H,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyQTVJDZNRKCMTFE-UHFFFAOYSA-N
XLogP4.31
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)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-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea (CID 800025) is 1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea is Cc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
The InChIKey is QTVJDZNRKCMTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-13-7-8-17(14(2)11-13)22-19(23)20-10-9-15-12-21-18-6-4-3-5-16(15)18/h3-8,11-12,21H,9-10H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea?
1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea has a molecular weight of 323.47 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 800025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).