2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide

C9H9ClN2O2S — CID 90322222

IUPAC2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1CC(N)=S
InChIInChI=1S/C9H9ClN2O2S/c1-5-2-8(12(13)14)7(10)3-6(5)4-9(11)15/h2-3H,4H2,1H3,(H2,11,15)
InChIKeyCNRRSWIEXMJYDV-UHFFFAOYSA-N
MW244.70 g/mol
LogP2.39
Rot. Bonds3

About 2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide

2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide (PubChem CID 90322222) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide
PubChem CID90322222
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1CC(N)=S
InChIInChI=1S/C9H9ClN2O2S/c1-5-2-8(12(13)14)7(10)3-6(5)4-9(11)15/h2-3H,4H2,1H3,(H2,11,15)
InChIKeyCNRRSWIEXMJYDV-UHFFFAOYSA-N
XLogP2.39
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 52.39
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

1-(5-chloro-2-methyl-4-nitrophenyl)-3-methoxypropan-2-one
CID 115556302
1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene
CID 115556380
1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene
CID 115556389
1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 115556332
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
1-chloro-2,4-dinitro-5-propylbenzene
CID 58056273
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
4,5-dichloro-2-nitrobenzamide
CID 69073651
2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107849353
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
1-chloro-4-methyl-2-nitro-5-(sulfamoylamino)benzene
CID 104668379

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide?
The IUPAC name of 2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide (CID 90322222) is 2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide?
The canonical SMILES for 2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide is Cc1cc([N+](=O)[O-])c(Cl)cc1CC(N)=S.
What is the InChIKey of 2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide?
The InChIKey is CNRRSWIEXMJYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c1-5-2-8(12(13)14)7(10)3-6(5)4-9(11)15/h2-3H,4H2,1H3,(H2,11,15).
What are the key properties of 2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide?
2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide has a molecular weight of 244.70 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide is sourced from PubChem (CID 90322222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).