5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide

C16H17ClN2S — CID 63010770

IUPAC5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(Cc1ccccc1)Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C16H17ClN2S/c1-11(9-12-5-3-2-4-6-12)19-15-8-7-13(17)10-14(15)16(18)20/h2-8,10-11,19H,9H2,1H3,(H2,18,20)
InChIKeyPWUBJZXDJYEWNL-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.02
Rot. Bonds5

About 5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide

5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide (PubChem CID 63010770) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide
PubChem CID63010770
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(Cc1ccccc1)Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C16H17ClN2S/c1-11(9-12-5-3-2-4-6-12)19-15-8-7-13(17)10-14(15)16(18)20/h2-8,10-11,19H,9H2,1H3,(H2,18,20)
InChIKeyPWUBJZXDJYEWNL-UHFFFAOYSA-N
XLogP4.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(1-phenylpropan-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-4-chloroanilino)propanamide
CID 62493509
5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 62494206
5-chloro-2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 62494698
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide
CID 55080089
4-bromo-2-chloro-N-(1-phenylpropan-2-yl)aniline
CID 55200364
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
3-(1-phenylpropan-2-ylamino)pyrazine-2-carbothioamide
CID 63010771
4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
CID 64605895
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
2-(butan-2-ylamino)benzenecarbothioamide
CID 43199919
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide (CID 63010770) is 5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide is CC(Cc1ccccc1)Nc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide?
The InChIKey is PWUBJZXDJYEWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-11(9-12-5-3-2-4-6-12)19-15-8-7-13(17)10-14(15)16(18)20/h2-8,10-11,19H,9H2,1H3,(H2,18,20).
What are the key properties of 5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide?
5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide has a molecular weight of 304.85 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 63010770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).