N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C16H24N2O3S — CID 2282192

IUPACN-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCC(C)C(NC(=O)CSCc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C16H24N2O3S/c1-11(2)16(12(3)4)17-15(19)10-22-9-13-5-7-14(8-6-13)18(20)21/h5-8,11-12,16H,9-10H2,1-4H3,(H,17,19)
InChIKeyCQEYIXXYOGNZDA-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.62
Rot. Bonds8

About N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 2282192) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID2282192
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCC(C)C(NC(=O)CSCc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C16H24N2O3S/c1-11(2)16(12(3)4)17-15(19)10-22-9-13-5-7-14(8-6-13)18(20)21/h5-8,11-12,16H,9-10H2,1-4H3,(H,17,19)
InChIKeyCQEYIXXYOGNZDA-UHFFFAOYSA-N
XLogP3.62
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2078340
Propanamide, 2-amino-N-(4-nitrophenyl)-3-[(phenylmethyl)thio]-, (S)-
CID 2738123
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-nitrobenzylthio)propanoic acid
CID 44581658
2-(4-Nitrophenyl)-1,3-thiazolidine
CID 2771066
3-(3-nitrophenyl)-N-[2-(phenylthio)ethyl]acrylamide
CID 2281810
N-[2-(4-Methyl-benzylsulfanyl)-ethyl]-2-(4-nitro-benzylsulfanyl)-acetamide
CID 2281832
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
N-{2-[(4-methylphenyl)thio]ethyl}-3-(4-nitrophenyl)acrylamide
CID 2284730
N-[2-(tert-butylthio)ethyl]-2-[(4-nitrobenzyl)thio]acetamide
CID 2288011
N-{4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl}acetamide
CID 2859282
3-Cyclohexyl-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 3773482
(E)-3-(3-nitrophenyl)-N-pentan-2-ylprop-2-enamide
CID 5731220

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 2282192) is N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is CC(C)C(NC(=O)CSCc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is CQEYIXXYOGNZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11(2)16(12(3)4)17-15(19)10-22-9-13-5-7-14(8-6-13)18(20)21/h5-8,11-12,16H,9-10H2,1-4H3,(H,17,19).
What are the key properties of N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 324.45 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylpentan-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2282192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).