2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide

C16H17ClN2OS — CID 107735439

IUPAC2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide
SMILESCCN(c1cc(O)ccc1C)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C16H17ClN2OS/c1-3-19(14-9-11(20)8-7-10(14)2)13-6-4-5-12(17)15(13)16(18)21/h4-9,20H,3H2,1-2H3,(H2,18,21)
InChIKeyTTYSIHQCCHXANQ-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.15
Rot. Bonds4

About 2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide

2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide (PubChem CID 107735439) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide
PubChem CID107735439
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide
SMILESCCN(c1cc(O)ccc1C)c1cccc(Cl)c1C(N)=S
InChIInChI=1S/C16H17ClN2OS/c1-3-19(14-9-11(20)8-7-10(14)2)13-6-4-5-12(17)15(13)16(18)21/h4-9,20H,3H2,1-2H3,(H2,18,21)
InChIKeyTTYSIHQCCHXANQ-UHFFFAOYSA-N
XLogP4.15
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(N-ethyl-5-hydroxy-2-methylanilino)pyridine-2-carbothioamide
CID 107735430
3-[2-(aminomethyl)-N-ethyl-3-fluoroanilino]-4-methylphenol
CID 107733625
2-(N-ethyl-5-hydroxy-2-methylanilino)pyridine-4-carbothioamide
CID 107735427
2-[butyl(ethyl)amino]-6-chlorobenzenecarbothioamide
CID 62500932
3-[[3-(aminomethyl)-2,6-dimethyl-4-pyridinyl]-ethylamino]-4-methylphenol
CID 107733638
ethyl 2-(2-carbamothioyl-3-chloro-N-ethylanilino)acetate
CID 62496013
2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
CID 62500759
3-chloro-1-N-ethyl-1-N-(2-methylphenyl)benzene-1,2-diamine
CID 104833908
2-chloro-6-[methyl-[(4-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62501954
2-[bis(2-methoxyethyl)amino]-6-chlorobenzenecarbothioamide
CID 62496660
2-chloro-6-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 62497693
2-chloro-6-[cyclopropyl(propyl)amino]benzenecarbothioamide
CID 62502761

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide (CID 107735439) is 2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide is CCN(c1cc(O)ccc1C)c1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide?
The InChIKey is TTYSIHQCCHXANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-3-19(14-9-11(20)8-7-10(14)2)13-6-4-5-12(17)15(13)16(18)21/h4-9,20H,3H2,1-2H3,(H2,18,21).
What are the key properties of 2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide?
2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide has a molecular weight of 320.85 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(N-ethyl-5-hydroxy-2-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 107735439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).