N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide

C18H19N3O3S — CID 2940125

IUPACN-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
SMILESCCC(C)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3S/c1-3-12(2)13-8-4-6-10-15(13)19-18(25)20-17(22)14-9-5-7-11-16(14)21(23)24/h4-12H,3H2,1-2H3,(H2,19,20,22,25)
InChIKeyXHADSIOZOMYJBR-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.24
Rot. Bonds5

About N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide

N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide (PubChem CID 2940125) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
PubChem CID2940125
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
SMILESCCC(C)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3S/c1-3-12(2)13-8-4-6-10-15(13)19-18(25)20-17(22)14-9-5-7-11-16(14)21(23)24/h4-12H,3H2,1-2H3,(H2,19,20,22,25)
InChIKeyXHADSIOZOMYJBR-UHFFFAOYSA-N
XLogP4.24
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.24
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-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 898993
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 959869
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 4946023
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17100406
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
N-[(2-butan-2-ylphenyl)carbamothioyl]acetamide
CID 2937950
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 823948
N-[[2-[(2S)-butan-2-yl]phenyl]carbamothioyl]-2,5-diiodobenzamide
CID 124554564
N-[[2-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 918771
N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
CID 17161921
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 23855649

Frequently Asked Questions

What is the IUPAC name of N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide (CID 2940125) is N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide is CCC(C)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide?
The InChIKey is XHADSIOZOMYJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-12(2)13-8-4-6-10-15(13)19-18(25)20-17(22)14-9-5-7-11-16(14)21(23)24/h4-12H,3H2,1-2H3,(H2,19,20,22,25).
What are the key properties of N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide?
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide has a molecular weight of 357.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 2940125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).