N-[(4-nitrobenzoyl)amino]carbamodithioate

C8H6N3O3S2- — CID 135778383

IUPACN-[(4-nitrobenzoyl)amino]carbamodithioate
SMILESO=C(NNC(=S)[S-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7N3O3S2/c12-7(9-10-8(15)16)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,9,12)(H2,10,15,16)/p-1
InChIKeyFSTLZYXQGJRKOH-UHFFFAOYSA-M
MW256.29 g/mol
LogP0.66
Rot. Bonds2

About N-[(4-nitrobenzoyl)amino]carbamodithioate

N-[(4-nitrobenzoyl)amino]carbamodithioate (PubChem CID 135778383) has the molecular formula C8H6N3O3S2- and a molecular weight of 256.29 g/mol. Its IUPAC name is N-[(4-nitrobenzoyl)amino]carbamodithioate.

Molecular Properties

Compound NameN-[(4-nitrobenzoyl)amino]carbamodithioate
PubChem CID135778383
Molecular FormulaC8H6N3O3S2-
Molecular Weight256.29 g/mol
Exact Mass255.99
IUPAC NameN-[(4-nitrobenzoyl)amino]carbamodithioate
SMILESO=C(NNC(=S)[S-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7N3O3S2/c12-7(9-10-8(15)16)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,9,12)(H2,10,15,16)/p-1
InChIKeyFSTLZYXQGJRKOH-UHFFFAOYSA-M
XLogP0.66
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
propan-2-yl N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 57342828
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
3,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3339172
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
4-fluoro-N'-[1-(4-nitrophenyl)ethenyl]benzohydrazide
CID 3644103
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572
4-nitro-N'-[1-[2-(4-nitrobenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzohydrazide
CID 4275309
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrobenzoyl)amino]carbamodithioate?
The IUPAC name of N-[(4-nitrobenzoyl)amino]carbamodithioate (CID 135778383) is N-[(4-nitrobenzoyl)amino]carbamodithioate.
What is the SMILES notation for N-[(4-nitrobenzoyl)amino]carbamodithioate?
The canonical SMILES for N-[(4-nitrobenzoyl)amino]carbamodithioate is O=C(NNC(=S)[S-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-nitrobenzoyl)amino]carbamodithioate?
The InChIKey is FSTLZYXQGJRKOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7N3O3S2/c12-7(9-10-8(15)16)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,9,12)(H2,10,15,16)/p-1.
What are the key properties of N-[(4-nitrobenzoyl)amino]carbamodithioate?
N-[(4-nitrobenzoyl)amino]carbamodithioate has a molecular weight of 256.29 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrobenzoyl)amino]carbamodithioate is sourced from PubChem (CID 135778383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).