2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide

C12H16N2O3S — CID 82152175

IUPAC2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide
SMILESCC(C)COc1ccc(CC(N)=S)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3S/c1-8(2)7-17-11-4-3-9(6-12(13)18)5-10(11)14(15)16/h3-5,8H,6-7H2,1-2H3,(H2,13,18)
InChIKeyYBIHRMDJLADPPS-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.46
Rot. Bonds6

About 2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide

2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide (PubChem CID 82152175) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide
PubChem CID82152175
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide
SMILESCC(C)COc1ccc(CC(N)=S)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3S/c1-8(2)7-17-11-4-3-9(6-12(13)18)5-10(11)14(15)16/h3-5,8H,6-7H2,1-2H3,(H2,13,18)
InChIKeyYBIHRMDJLADPPS-UHFFFAOYSA-N
XLogP2.46
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.46
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380
2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43311885
2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide
CID 112756919
1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 113382678
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
CID 54939519

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide?
The IUPAC name of 2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide (CID 82152175) is 2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide?
The canonical SMILES for 2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide is CC(C)COc1ccc(CC(N)=S)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide?
The InChIKey is YBIHRMDJLADPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8(2)7-17-11-4-3-9(6-12(13)18)5-10(11)14(15)16/h3-5,8H,6-7H2,1-2H3,(H2,13,18).
What are the key properties of 2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide?
2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide has a molecular weight of 268.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide is sourced from PubChem (CID 82152175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).