2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide

C16H12N6O6S2 — CID 11981700

IUPAC2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N6O6S2/c23-13(9-5-1-3-7-11(9)21(25)26)17-15(29)19-20-16(30)18-14(24)10-6-2-4-8-12(10)22(27)28/h1-8H,(H2,17,19,23,29)(H2,18,20,24,30)
InChIKeySGNKYPDBOIDOOB-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.33
Rot. Bonds4

About 2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide

2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide (PubChem CID 11981700) has the molecular formula C16H12N6O6S2 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
PubChem CID11981700
Molecular FormulaC16H12N6O6S2
Molecular Weight448.44 g/mol
Exact Mass448.03
IUPAC Name2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N6O6S2/c23-13(9-5-1-3-7-11(9)21(25)26)17-15(29)19-20-16(30)18-14(24)10-6-2-4-8-12(10)22(27)28/h1-8H,(H2,17,19,23,29)(H2,18,20,24,30)
InChIKeySGNKYPDBOIDOOB-UHFFFAOYSA-N
XLogP1.33
TPSA168.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-nitro-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3469551
2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4923909
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3138382
[(2-nitrobenzoyl)amino]thiourea
CID 65216747
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
CID 17161921
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484789
N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
CID 4947300
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
CID 3494931
N-(1-adamantylcarbamothioyl)-2-nitrobenzamide
CID 4635342
2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 924125

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide?
The IUPAC name of 2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide (CID 11981700) is 2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide.
What is the SMILES notation for 2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide?
The canonical SMILES for 2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide is O=C(NC(=S)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide?
The InChIKey is SGNKYPDBOIDOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O6S2/c23-13(9-5-1-3-7-11(9)21(25)26)17-15(29)19-20-16(30)18-14(24)10-6-2-4-8-12(10)22(27)28/h1-8H,(H2,17,19,23,29)(H2,18,20,24,30).
What are the key properties of 2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide?
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide has a molecular weight of 448.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide is sourced from PubChem (CID 11981700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).