4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide

C16H17ClN2S — CID 63519613

IUPAC4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide
SMILESCc1ccc(N(C)c2cc(Cl)ccc2C(N)=S)c(C)c1
InChIInChI=1S/C16H17ClN2S/c1-10-4-7-14(11(2)8-10)19(3)15-9-12(17)5-6-13(15)16(18)20/h4-9H,1-3H3,(H2,18,20)
InChIKeyHKGHKJHFVDJQIA-UHFFFAOYSA-N
MW304.85 g/mol
LogP4.36
Rot. Bonds3

About 4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide

4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide (PubChem CID 63519613) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide
PubChem CID63519613
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide
SMILESCc1ccc(N(C)c2cc(Cl)ccc2C(N)=S)c(C)c1
InChIInChI=1S/C16H17ClN2S/c1-10-4-7-14(11(2)8-10)19(3)15-9-12(17)5-6-13(15)16(18)20/h4-9H,1-3H3,(H2,18,20)
InChIKeyHKGHKJHFVDJQIA-UHFFFAOYSA-N
XLogP4.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 107928865
3-(N,2,4-trimethylanilino)pyridine-4-carbothioamide
CID 114288445
5-chloro-2-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 62494273
[4-chloro-2-(N,2,4-trimethylanilino)phenyl]methanol
CID 114845516
2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide
CID 63520669
4-chloro-2-(2-fluoro-5-methylphenoxy)benzenecarbothioamide
CID 64856176
4-chloro-2-(2-chloro-5-methylphenoxy)benzenecarbothioamide
CID 63520175
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 55180605
1-N-(2,4-dimethylphenyl)-1-N,2-dimethylbenzene-1,4-diamine
CID 62003179
methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
CID 55182527
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide (CID 63519613) is 4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide is Cc1ccc(N(C)c2cc(Cl)ccc2C(N)=S)c(C)c1.
What is the InChIKey of 4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide?
The InChIKey is HKGHKJHFVDJQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-10-4-7-14(11(2)8-10)19(3)15-9-12(17)5-6-13(15)16(18)20/h4-9H,1-3H3,(H2,18,20).
What are the key properties of 4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide?
4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide has a molecular weight of 304.85 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide is sourced from PubChem (CID 63519613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).