4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide

C14H18N4S — CID 62301267

IUPAC4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCCc2nccn2C)c1
InChIInChI=1S/C14H18N4S/c1-10-3-4-11(14(15)19)12(9-10)16-6-5-13-17-7-8-18(13)2/h3-4,7-9,16H,5-6H2,1-2H3,(H2,15,19)
InChIKeyIWECAUSTIJMMMV-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.02
Rot. Bonds5

About 4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide

4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 62301267) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide
PubChem CID62301267
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCCc2nccn2C)c1
InChIInChI=1S/C14H18N4S/c1-10-3-4-11(14(15)19)12(9-10)16-6-5-13-17-7-8-18(13)2/h3-4,7-9,16H,5-6H2,1-2H3,(H2,15,19)
InChIKeyIWECAUSTIJMMMV-UHFFFAOYSA-N
XLogP2.02
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[2-(1-methylimidazol-2-yl)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

2-fluoro-5-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527506
4-methyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]benzenecarbothioamide
CID 63026797
2-[2-(4-hydroxyphenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 62303779
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314848
2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine
CID 63061895
4-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
CID 62302615
2,3-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527496
6-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79142595
4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515840
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950
3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide
CID 106597127
2,5-dichloro-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527755

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide (CID 62301267) is 4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide is Cc1ccc(C(N)=S)c(NCCc2nccn2C)c1.
What is the InChIKey of 4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is IWECAUSTIJMMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-10-3-4-11(14(15)19)12(9-10)16-6-5-13-17-7-8-18(13)2/h3-4,7-9,16H,5-6H2,1-2H3,(H2,15,19).
What are the key properties of 4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide?
4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 274.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 62301267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).