3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one

C21H24N2O2S — CID 11089930

IUPAC3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccccc1Sc1ccc(NC2=CC(=O)CC(C)(C)C2)c(N)c1
InChIInChI=1S/C21H24N2O2S/c1-21(2)12-14(10-15(24)13-21)23-18-9-8-16(11-17(18)22)26-20-7-5-4-6-19(20)25-3/h4-11,23H,12-13,22H2,1-3H3
InChIKeyOHGHWEYNRXFVDN-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.11
Rot. Bonds5

About 3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one

3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 11089930) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID11089930
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccccc1Sc1ccc(NC2=CC(=O)CC(C)(C)C2)c(N)c1
InChIInChI=1S/C21H24N2O2S/c1-21(2)12-14(10-15(24)13-21)23-18-9-8-16(11-17(18)22)26-20-7-5-4-6-19(20)25-3/h4-11,23H,12-13,22H2,1-3H3
InChIKeyOHGHWEYNRXFVDN-UHFFFAOYSA-N
XLogP5.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 749378
4-(2-methoxyphenyl)sulfanyl-2-methylaniline
CID 61298004
2-[2-amino-5-(2-methoxyphenyl)sulfanylphenyl]acetamide
CID 142809517
1-[2-amino-5-(2-methoxyphenyl)sulfanylphenyl]ethanone
CID 104613424
4-(2-methoxyphenyl)sulfanyl-2-(trifluoromethyl)aniline
CID 61296725
(4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 54090077
N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide
CID 135034164
3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one
CID 828114
6-(2-methoxyphenyl)sulfanyl-3-(methylamino)-1,3-dihydroindol-2-one
CID 61290732
(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 1417385
3-fluoro-5-(2-methoxyphenyl)sulfanylaniline
CID 61298176
1-[4-amino-3-(2-methoxyphenyl)sulfanylphenyl]ethanone
CID 10107352

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one (CID 11089930) is 3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one is COc1ccccc1Sc1ccc(NC2=CC(=O)CC(C)(C)C2)c(N)c1.
What is the InChIKey of 3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is OHGHWEYNRXFVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-21(2)12-14(10-15(24)13-21)23-18-9-8-16(11-17(18)22)26-20-7-5-4-6-19(20)25-3/h4-11,23H,12-13,22H2,1-3H3.
What are the key properties of 3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one?
3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 368.50 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11089930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).