4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide

C13H19ClN2S — CID 55180605

IUPAC4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
SMILESCCCC(C)N(C)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H19ClN2S/c1-4-5-9(2)16(3)12-8-10(14)6-7-11(12)13(15)17/h6-9H,4-5H2,1-3H3,(H2,15,17)
InChIKeyUGJZHFLVSCEESW-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.60
Rot. Bonds5

About 4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide

4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide (PubChem CID 55180605) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
PubChem CID55180605
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
SMILESCCCC(C)N(C)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H19ClN2S/c1-4-5-9(2)16(3)12-8-10(14)6-7-11(12)13(15)17/h6-9H,4-5H2,1-3H3,(H2,15,17)
InChIKeyUGJZHFLVSCEESW-UHFFFAOYSA-N
XLogP3.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[methyl(pentan-2-yl)amino]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-chloro-2-[methyl(pentan-2-yl)amino]phenyl]methanol
CID 114845260
4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide
CID 63094351
4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79470232
4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 104552195
4-chloro-2-[2-hydroxyethyl(propan-2-yl)amino]benzenecarbothioamide
CID 63093673
2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide
CID 55181567
4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 63518376
4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 55179837
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
2-(2-carbamothioyl-5-chlorophenoxy)-N-pentan-2-ylacetamide
CID 114323209
5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 62493541
2-(2-carbamothioyl-5-chloro-N-methylanilino)-N-ethylacetamide
CID 63092484

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide (CID 55180605) is 4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide is CCCC(C)N(C)c1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide?
The InChIKey is UGJZHFLVSCEESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-4-5-9(2)16(3)12-8-10(14)6-7-11(12)13(15)17/h6-9H,4-5H2,1-3H3,(H2,15,17).
What are the key properties of 4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide?
4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide has a molecular weight of 270.83 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 55180605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).