(4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate

C16H16N2O2S2 — CID 3878423

IUPAC(4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate
SMILESCc1ccc(NC(=S)SCc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C16H16N2O2S2/c1-11-3-6-14(9-12(11)2)17-16(21)22-10-13-4-7-15(8-5-13)18(19)20/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyADVJZRJYLZAOAD-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.84
Rot. Bonds4

About (4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate

(4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate (PubChem CID 3878423) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate
PubChem CID3878423
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name(4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate
SMILESCc1ccc(NC(=S)SCc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C16H16N2O2S2/c1-11-3-6-14(9-12(11)2)17-16(21)22-10-13-4-7-15(8-5-13)18(19)20/h3-9H,10H2,1-2H3,(H,17,21)
InChIKeyADVJZRJYLZAOAD-UHFFFAOYSA-N
XLogP4.84
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate?
The IUPAC name of (4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate (CID 3878423) is (4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate?
The canonical SMILES for (4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate is Cc1ccc(NC(=S)SCc2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of (4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate?
The InChIKey is ADVJZRJYLZAOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-11-3-6-14(9-12(11)2)17-16(21)22-10-13-4-7-15(8-5-13)18(19)20/h3-9H,10H2,1-2H3,(H,17,21).
What are the key properties of (4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate?
(4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate has a molecular weight of 332.45 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-(3,4-dimethylphenyl)carbamodithioate is sourced from PubChem (CID 3878423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).