3-methyl-4-(4-nitrophenyl)butanethioamide

C11H14N2O2S — CID 112717831

IUPAC3-methyl-4-(4-nitrophenyl)butanethioamide
SMILESCC(CC(N)=S)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O2S/c1-8(7-11(12)16)6-9-2-4-10(5-3-9)13(14)15/h2-5,8H,6-7H2,1H3,(H2,12,16)
InChIKeyGGQALPUULFFSSL-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.45
Rot. Bonds5

About 3-methyl-4-(4-nitrophenyl)butanethioamide

3-methyl-4-(4-nitrophenyl)butanethioamide (PubChem CID 112717831) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-methyl-4-(4-nitrophenyl)butanethioamide.

Molecular Properties

Compound Name3-methyl-4-(4-nitrophenyl)butanethioamide
PubChem CID112717831
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-methyl-4-(4-nitrophenyl)butanethioamide
SMILESCC(CC(N)=S)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O2S/c1-8(7-11(12)16)6-9-2-4-10(5-3-9)13(14)15/h2-5,8H,6-7H2,1H3,(H2,12,16)
InChIKeyGGQALPUULFFSSL-UHFFFAOYSA-N
XLogP2.45
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide
CID 83927199
4-(4-ethoxyphenyl)-3-methylbutanethioamide
CID 83932215
3-[(4-nitrophenyl)methylsulfanyl]propanethioamide
CID 82182191
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 130300502
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-nitrophenyl)butanethioamide?
The IUPAC name of 3-methyl-4-(4-nitrophenyl)butanethioamide (CID 112717831) is 3-methyl-4-(4-nitrophenyl)butanethioamide.
What is the SMILES notation for 3-methyl-4-(4-nitrophenyl)butanethioamide?
The canonical SMILES for 3-methyl-4-(4-nitrophenyl)butanethioamide is CC(CC(N)=S)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-4-(4-nitrophenyl)butanethioamide?
The InChIKey is GGQALPUULFFSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-8(7-11(12)16)6-9-2-4-10(5-3-9)13(14)15/h2-5,8H,6-7H2,1H3,(H2,12,16).
What are the key properties of 3-methyl-4-(4-nitrophenyl)butanethioamide?
3-methyl-4-(4-nitrophenyl)butanethioamide has a molecular weight of 238.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-nitrophenyl)butanethioamide is sourced from PubChem (CID 112717831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).