[2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate

C12H15N3O3S2 — CID 3985063

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1ccc(NC(=O)CSC(=S)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3S2/c1-8-4-5-9(10(6-8)15(17)18)13-11(16)7-20-12(19)14(2)3/h4-6H,7H2,1-3H3,(H,13,16)
InChIKeySZIVTDUAIRZJBP-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.42
Rot. Bonds4

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 3985063) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID3985063
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1ccc(NC(=O)CSC(=S)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3S2/c1-8-4-5-9(10(6-8)15(17)18)13-11(16)7-20-12(19)14(2)3/h4-6H,7H2,1-3H3,(H,13,16)
InChIKeySZIVTDUAIRZJBP-UHFFFAOYSA-N
XLogP2.42
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 84551895
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 3928113
2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 23798506
N-(4-methyl-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5123456
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
[2-(2-hydroxyanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 2140174
7-amino-N-(4-methyl-2-nitrophenyl)heptanamide
CID 43708379
2-[methyl(naphthalen-2-yl)amino]-N-(4-methyl-2-nitrophenyl)acetamide
CID 31479768
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 3985063) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate is Cc1ccc(NC(=O)CSC(=S)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is SZIVTDUAIRZJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-8-4-5-9(10(6-8)15(17)18)13-11(16)7-20-12(19)14(2)3/h4-6H,7H2,1-3H3,(H,13,16).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 313.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 3985063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).