(3,5-dinitrobenzoyl)carbamodithioic acid

C8H5N3O5S2 — CID 51059464

IUPAC(3,5-dinitrobenzoyl)carbamodithioic acid
SMILESO=C(NC(=S)S)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5N3O5S2/c12-7(9-8(17)18)4-1-5(10(13)14)3-6(2-4)11(15)16/h1-3H,(H2,9,12,17,18)
InChIKeyGBHWZOZBAZGIHB-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.45
Rot. Bonds3

About (3,5-dinitrobenzoyl)carbamodithioic acid

(3,5-dinitrobenzoyl)carbamodithioic acid (PubChem CID 51059464) has the molecular formula C8H5N3O5S2 and a molecular weight of 287.28 g/mol. Its IUPAC name is (3,5-dinitrobenzoyl)carbamodithioic acid.

Molecular Properties

Compound Name(3,5-dinitrobenzoyl)carbamodithioic acid
PubChem CID51059464
Molecular FormulaC8H5N3O5S2
Molecular Weight287.28 g/mol
Exact Mass286.97
IUPAC Name(3,5-dinitrobenzoyl)carbamodithioic acid
SMILESO=C(NC(=S)S)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5N3O5S2/c12-7(9-8(17)18)4-1-5(10(13)14)3-6(2-4)11(15)16/h1-3H,(H2,9,12,17,18)
InChIKeyGBHWZOZBAZGIHB-UHFFFAOYSA-N
XLogP1.45
TPSA115.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-3,5-dinitrobenzamide
CID 142668942
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4629752
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea
CID 155560704
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide
CID 139214285
N-methylsulfonyl-3,5-dinitrobenzamide
CID 90139670
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4629597

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrobenzoyl)carbamodithioic acid?
The IUPAC name of (3,5-dinitrobenzoyl)carbamodithioic acid (CID 51059464) is (3,5-dinitrobenzoyl)carbamodithioic acid.
What is the SMILES notation for (3,5-dinitrobenzoyl)carbamodithioic acid?
The canonical SMILES for (3,5-dinitrobenzoyl)carbamodithioic acid is O=C(NC(=S)S)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (3,5-dinitrobenzoyl)carbamodithioic acid?
The InChIKey is GBHWZOZBAZGIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O5S2/c12-7(9-8(17)18)4-1-5(10(13)14)3-6(2-4)11(15)16/h1-3H,(H2,9,12,17,18).
What are the key properties of (3,5-dinitrobenzoyl)carbamodithioic acid?
(3,5-dinitrobenzoyl)carbamodithioic acid has a molecular weight of 287.28 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrobenzoyl)carbamodithioic acid is sourced from PubChem (CID 51059464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).