4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide

C11H12ClN3O3S — CID 4922985

IUPAC4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
SMILESCC(C)NC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O3S/c1-6(2)13-11(19)14-10(16)7-3-4-8(12)9(5-7)15(17)18/h3-6H,1-2H3,(H2,13,14,16,19)
InChIKeyJIDOQWQBFOQYQJ-UHFFFAOYSA-N
MW301.76 g/mol
LogP2.26
Rot. Bonds3

About 4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide

4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide (PubChem CID 4922985) has the molecular formula C11H12ClN3O3S and a molecular weight of 301.76 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
PubChem CID4922985
Molecular FormulaC11H12ClN3O3S
Molecular Weight301.76 g/mol
Exact Mass301.03
IUPAC Name4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
SMILESCC(C)NC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O3S/c1-6(2)13-11(19)14-10(16)7-3-4-8(12)9(5-7)15(17)18/h3-6H,1-2H3,(H2,13,14,16,19)
InChIKeyJIDOQWQBFOQYQJ-UHFFFAOYSA-N
XLogP2.26
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 52.26
H-Bond Donors ≤ 52
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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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 4041828
4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 3555282
4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
CID 5153818
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
CID 5230072
3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide
CID 4502347
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide (CID 4922985) is 4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide is CC(C)NC(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide?
The InChIKey is JIDOQWQBFOQYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S/c1-6(2)13-11(19)14-10(16)7-3-4-8(12)9(5-7)15(17)18/h3-6H,1-2H3,(H2,13,14,16,19).
What are the key properties of 4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide?
4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide has a molecular weight of 301.76 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 4922985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).