4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide

C16H17ClN2S — CID 104591576

IUPAC4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide
SMILESCC(CNc1cc(Cl)ccc1C(N)=S)c1ccccc1
InChIInChI=1S/C16H17ClN2S/c1-11(12-5-3-2-4-6-12)10-19-15-9-13(17)7-8-14(15)16(18)20/h2-9,11,19H,10H2,1H3,(H2,18,20)
InChIKeyKZPPRVGPEVRJLO-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.19
Rot. Bonds5

About 4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide

4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide (PubChem CID 104591576) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide
PubChem CID104591576
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide
SMILESCC(CNc1cc(Cl)ccc1C(N)=S)c1ccccc1
InChIInChI=1S/C16H17ClN2S/c1-11(12-5-3-2-4-6-12)10-19-15-9-13(17)7-8-14(15)16(18)20/h2-9,11,19H,10H2,1H3,(H2,18,20)
InChIKeyKZPPRVGPEVRJLO-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methyl-N-(2-phenylpropyl)aniline
CID 43103911
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
5-chloro-2-methoxy-N-(2-phenylpropyl)aniline
CID 43105776
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide
CID 63093332
N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide
CID 63092321
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
CID 64605895
2,6-dimethyl-4-(2-phenylpropylamino)pyridine-3-carbothioamide
CID 104591581

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide (CID 104591576) is 4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide is CC(CNc1cc(Cl)ccc1C(N)=S)c1ccccc1.
What is the InChIKey of 4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide?
The InChIKey is KZPPRVGPEVRJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-11(12-5-3-2-4-6-12)10-19-15-9-13(17)7-8-14(15)16(18)20/h2-9,11,19H,10H2,1H3,(H2,18,20).
What are the key properties of 4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide?
4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide has a molecular weight of 304.85 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 104591576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).