N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide

C10H10N4O4S — CID 3548289

IUPACN-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O4S/c1-6(15)11-10(19)13-12-9(16)7-3-2-4-8(5-7)14(17)18/h2-5H,1H3,(H,12,16)(H2,11,13,15,19)
InChIKeyOFKITBGXOJEEQK-UHFFFAOYSA-N
MW282.28 g/mol
LogP0.25
Rot. Bonds2

About N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide

N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide (PubChem CID 3548289) has the molecular formula C10H10N4O4S and a molecular weight of 282.28 g/mol. Its IUPAC name is N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
PubChem CID3548289
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC NameN-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O4S/c1-6(15)11-10(19)13-12-9(16)7-3-2-4-8(5-7)14(17)18/h2-5H,1H3,(H,12,16)(H2,11,13,15,19)
InChIKeyOFKITBGXOJEEQK-UHFFFAOYSA-N
XLogP0.25
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.25
H-Bond Donors ≤ 53
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'}

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Related Compounds

3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17133971
N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555564
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354
3-(2-methylpropoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17140780
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4927104
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
CID 47101061
5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17094668
2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4500086
3-bromo-N-[[(3-nitrobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356111
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3346897
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441

Frequently Asked Questions

What is the IUPAC name of N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide?
The IUPAC name of N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide (CID 3548289) is N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide?
The canonical SMILES for N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide is CC(=O)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide?
The InChIKey is OFKITBGXOJEEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S/c1-6(15)11-10(19)13-12-9(16)7-3-2-4-8(5-7)14(17)18/h2-5H,1H3,(H,12,16)(H2,11,13,15,19).
What are the key properties of N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide?
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 282.28 g/mol, XLogP of 0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 3548289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).