N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide

C12H15N3O3S — CID 17137444

IUPACN-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
SMILESCCC(C)NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-3-8(2)13-12(19)14-11(16)9-6-4-5-7-10(9)15(17)18/h4-8H,3H2,1-2H3,(H2,13,14,16,19)
InChIKeyREVKQTVJVNCOOQ-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.00
Rot. Bonds4

About N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide

N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide (PubChem CID 17137444) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
PubChem CID17137444
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
SMILESCCC(C)NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-3-8(2)13-12(19)14-11(16)9-6-4-5-7-10(9)15(17)18/h4-8H,3H2,1-2H3,(H2,13,14,16,19)
InChIKeyREVKQTVJVNCOOQ-UHFFFAOYSA-N
XLogP2.00
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.00
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

2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
CID 3494931
N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
CID 17161921
N-(butan-2-ylcarbamothioyl)-2-methylbenzamide
CID 17137466
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
2-bromo-N-(butan-2-ylcarbamothioyl)benzamide
CID 17137468
2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 18823108
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17194228
N-[[[2-(4-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4923804
2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4923909
N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
CID 112580548

Frequently Asked Questions

What is the IUPAC name of N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide?
The IUPAC name of N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide (CID 17137444) is N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide.
What is the SMILES notation for N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide?
The canonical SMILES for N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide is CCC(C)NC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide?
The InChIKey is REVKQTVJVNCOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-3-8(2)13-12(19)14-11(16)9-6-4-5-7-10(9)15(17)18/h4-8H,3H2,1-2H3,(H2,13,14,16,19).
What are the key properties of N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide?
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide has a molecular weight of 281.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide is sourced from PubChem (CID 17137444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).