4-chloro-2-(propan-2-ylamino)benzenecarbothioamide

C10H13ClN2S — CID 63083373

IUPAC4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
SMILESCC(C)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C10H13ClN2S/c1-6(2)13-9-5-7(11)3-4-8(9)10(12)14/h3-6,13H,1-2H3,(H2,12,14)
InChIKeyOBVQDHDQBCCYML-UHFFFAOYSA-N
MW228.75 g/mol
LogP2.79
Rot. Bonds3

About 4-chloro-2-(propan-2-ylamino)benzenecarbothioamide

4-chloro-2-(propan-2-ylamino)benzenecarbothioamide (PubChem CID 63083373) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is 4-chloro-2-(propan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
PubChem CID63083373
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
SMILESCC(C)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C10H13ClN2S/c1-6(2)13-9-5-7(11)3-4-8(9)10(12)14/h3-6,13H,1-2H3,(H2,12,14)
InChIKeyOBVQDHDQBCCYML-UHFFFAOYSA-N
XLogP2.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(propan-2-ylamino)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-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
CID 106345658
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
CID 64605895
4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
CID 55181759
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide
CID 83016390
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 63520103
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 63092980
4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide
CID 104591576
2-(2-carbamothioyl-4-chloroanilino)propanamide
CID 62493509
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(propan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(propan-2-ylamino)benzenecarbothioamide (CID 63083373) is 4-chloro-2-(propan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(propan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(propan-2-ylamino)benzenecarbothioamide is CC(C)Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-(propan-2-ylamino)benzenecarbothioamide?
The InChIKey is OBVQDHDQBCCYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c1-6(2)13-9-5-7(11)3-4-8(9)10(12)14/h3-6,13H,1-2H3,(H2,12,14).
What are the key properties of 4-chloro-2-(propan-2-ylamino)benzenecarbothioamide?
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide has a molecular weight of 228.75 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(propan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 63083373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).