[6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate

C20H28N2O2S2 — CID 155443343

IUPAC[6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate
SMILESCC(=O)OC(CC(C)(C)CC#N)C(C)(C)SC(=S)N(C)c1ccccc1
InChIInChI=1S/C20H28N2O2S2/c1-15(23)24-17(14-19(2,3)12-13-21)20(4,5)26-18(25)22(6)16-10-8-7-9-11-16/h7-11,17H,12,14H2,1-6H3
InChIKeyYNFRIFKKKYMRMZ-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.18
Rot. Bonds7

About [6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate

[6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate (PubChem CID 155443343) has the molecular formula C20H28N2O2S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is [6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate.

Molecular Properties

Compound Name[6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate
PubChem CID155443343
Molecular FormulaC20H28N2O2S2
Molecular Weight392.59 g/mol
Exact Mass392.16
IUPAC Name[6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate
SMILESCC(=O)OC(CC(C)(C)CC#N)C(C)(C)SC(=S)N(C)c1ccccc1
InChIInChI=1S/C20H28N2O2S2/c1-15(23)24-17(14-19(2,3)12-13-21)20(4,5)26-18(25)22(6)16-10-8-7-9-11-16/h7-11,17H,12,14H2,1-6H3
InChIKeyYNFRIFKKKYMRMZ-UHFFFAOYSA-N
XLogP5.18
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyanomethyl)-1,3-dimethyl-3-phenylurea
CID 102316457
2-cyanopropan-2-yl N,N-diphenylcarbamodithioate
CID 102195162
[(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate
CID 162413063
[6-(dimethylamino)-4,4-diphenylhexan-3-yl] acetate
CID 547389
CID 135034827
CID 135034827
[1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate
CID 54763655
triphenylgermyl N-methyl-N-phenylcarbamodithioate
CID 16689609
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
2-tert-butylsulfanyl-N-methyl-N-phenylacetamide
CID 23518875
(4-methyl-4-phenylhexan-3-yl) acetate
CID 175239854
3-amino-N-methyl-N-phenyl-3-sulfanylidenepropanamide
CID 28942333
1,1,1-triphenylbut-3-yn-2-yl acetate
CID 101488168

Frequently Asked Questions

What is the IUPAC name of [6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate?
The IUPAC name of [6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate (CID 155443343) is [6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate.
What is the SMILES notation for [6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate?
The canonical SMILES for [6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate is CC(=O)OC(CC(C)(C)CC#N)C(C)(C)SC(=S)N(C)c1ccccc1.
What is the InChIKey of [6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate?
The InChIKey is YNFRIFKKKYMRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S2/c1-15(23)24-17(14-19(2,3)12-13-21)20(4,5)26-18(25)22(6)16-10-8-7-9-11-16/h7-11,17H,12,14H2,1-6H3.
What are the key properties of [6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate?
[6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate has a molecular weight of 392.59 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyano-2,5,5-trimethyl-2-[methyl(phenyl)carbamothioyl]sulfanylhexan-3-yl] acetate is sourced from PubChem (CID 155443343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).