[2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate

C12H17N3O4S3 — CID 9111158

IUPAC[2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate
SMILESCC(C)NS(=O)(=O)c1ccc(SC(=S)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S3/c1-8(2)13-22(18,19)9-5-6-11(10(7-9)15(16)17)21-12(20)14(3)4/h5-8,13H,1-4H3
InChIKeyXSYXHYFJTDZNIN-UHFFFAOYSA-N
MW363.49 g/mol
LogP2.22
Rot. Bonds5

About [2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate

[2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate (PubChem CID 9111158) has the molecular formula C12H17N3O4S3 and a molecular weight of 363.49 g/mol. Its IUPAC name is [2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate
PubChem CID9111158
Molecular FormulaC12H17N3O4S3
Molecular Weight363.49 g/mol
Exact Mass363.04
IUPAC Name[2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate
SMILESCC(C)NS(=O)(=O)c1ccc(SC(=S)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S3/c1-8(2)13-22(18,19)9-5-6-11(10(7-9)15(16)17)21-12(20)14(3)4/h5-8,13H,1-4H3
InChIKeyXSYXHYFJTDZNIN-UHFFFAOYSA-N
XLogP2.22
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate
CID 9111101
methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
CID 139794620
(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide
CID 95776924
4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 56806804
4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9186167
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783
N-[(2S)-1-methoxypropan-2-yl]-3-nitro-4-phenylsulfanylbenzenesulfonamide
CID 9279167
2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 43386228
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070

Frequently Asked Questions

What is the IUPAC name of [2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate (CID 9111158) is [2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate is CC(C)NS(=O)(=O)c1ccc(SC(=S)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate?
The InChIKey is XSYXHYFJTDZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S3/c1-8(2)13-22(18,19)9-5-6-11(10(7-9)15(16)17)21-12(20)14(3)4/h5-8,13H,1-4H3.
What are the key properties of [2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate?
[2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate has a molecular weight of 363.49 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 9111158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).