5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide

C17H20N2S — CID 107928865

IUPAC5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
SMILESCc1ccc(N(C)c2ccc(C)cc2C(N)=S)c(C)c1
InChIInChI=1S/C17H20N2S/c1-11-5-7-15(13(3)9-11)19(4)16-8-6-12(2)10-14(16)17(18)20/h5-10H,1-4H3,(H2,18,20)
InChIKeyAOOYYOPGIRDGJB-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.01
Rot. Bonds3

About 5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide

5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide (PubChem CID 107928865) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
PubChem CID107928865
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
SMILESCc1ccc(N(C)c2ccc(C)cc2C(N)=S)c(C)c1
InChIInChI=1S/C17H20N2S/c1-11-5-7-15(13(3)9-11)19(4)16-8-6-12(2)10-14(16)17(18)20/h5-10H,1-4H3,(H2,18,20)
InChIKeyAOOYYOPGIRDGJB-UHFFFAOYSA-N
XLogP4.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.01
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

4-chloro-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 63519613
3-(N,2,4-trimethylanilino)pyridine-4-carbothioamide
CID 114288445
1-N-(2,4-dimethylphenyl)-1-N,2-dimethylbenzene-1,4-diamine
CID 62003179
5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 77004251
5-amino-2-(N,2,4-trimethylanilino)benzoic acid
CID 62001776
5-chloro-2-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 62494273
2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide
CID 107928569
5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid
CID 63536667
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide
CID 107929337
2-(2-carbamothioyl-N,4-dimethylanilino)-N,N-diethylacetamide
CID 107928670
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
CID 114017039
5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 107928594

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide (CID 107928865) is 5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide is Cc1ccc(N(C)c2ccc(C)cc2C(N)=S)c(C)c1.
What is the InChIKey of 5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide?
The InChIKey is AOOYYOPGIRDGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-11-5-7-15(13(3)9-11)19(4)16-8-6-12(2)10-14(16)17(18)20/h5-10H,1-4H3,(H2,18,20).
What are the key properties of 5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide?
5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide has a molecular weight of 284.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide is sourced from PubChem (CID 107928865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).