4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide

C16H18N2S — CID 62314669

IUPAC4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
SMILESCc1cccc(CCNc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C16H18N2S/c1-12-3-2-4-13(11-12)9-10-18-15-7-5-14(6-8-15)16(17)19/h2-8,11,18H,9-10H2,1H3,(H2,17,19)
InChIKeySHYMPQIUBRWUAM-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.28
Rot. Bonds5

About 4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide

4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide (PubChem CID 62314669) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
PubChem CID62314669
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
SMILESCc1cccc(CCNc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C16H18N2S/c1-12-3-2-4-13(11-12)9-10-18-15-7-5-14(6-8-15)16(17)19/h2-8,11,18H,9-10H2,1H3,(H2,17,19)
InChIKeySHYMPQIUBRWUAM-UHFFFAOYSA-N
XLogP3.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

4-fluoro-N-[2-(3-methylphenyl)ethyl]aniline
CID 22960583
1-[4-[2-(3-methylphenyl)ethylamino]phenyl]ethanone
CID 114468210
N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide
CID 62365344
4-N-[2-(3-methylphenyl)ethyl]benzene-1,2,4-triamine
CID 106750720
4-fluoro-N-[2-(3-methylphenyl)ethyl]aniline;trichlorophosphane
CID 90944409
N-(4-carbamothioylphenyl)-2-(3-methylphenyl)acetamide
CID 62387543
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314848
5-N-[2-(3-methylphenyl)ethyl]pyridine-2,5-diamine
CID 62314086
N-[2-(3-methylphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 63539979
N-[2-(3-methylphenyl)ethyl]pyridin-4-amine
CID 62315390
N-[3-(3-methylphenyl)propyl]aniline
CID 62365007
3-chloro-N-[2-(3-methylphenyl)ethyl]aniline
CID 68835949

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide (CID 62314669) is 4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide is Cc1cccc(CCNc2ccc(C(N)=S)cc2)c1.
What is the InChIKey of 4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide?
The InChIKey is SHYMPQIUBRWUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-12-3-2-4-13(11-12)9-10-18-15-7-5-14(6-8-15)16(17)19/h2-8,11,18H,9-10H2,1H3,(H2,17,19).
What are the key properties of 4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide?
4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide has a molecular weight of 270.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 62314669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).