N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide

C14H17N3O3S — CID 968985

IUPACN-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C14H17N3O3S/c18-13(10-5-2-1-3-6-10)16-14(21)15-11-7-4-8-12(9-11)17(19)20/h4,7-10H,1-3,5-6H2,(H2,15,16,18,21)
InChIKeyFJLAUGJZIXEXKS-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.99
Rot. Bonds3

About N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide

N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 968985) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID968985
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC NameN-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C14H17N3O3S/c18-13(10-5-2-1-3-6-10)16-14(21)15-11-7-4-8-12(9-11)17(19)20/h4,7-10H,1-3,5-6H2,(H2,15,16,18,21)
InChIKeyFJLAUGJZIXEXKS-UHFFFAOYSA-N
XLogP2.99
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.99
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-methylphenyl)amino]carbonothioyl}cyclohexanecarboxamide
CID 797213
N-(phenylcarbamothioyl)cyclohexanecarboxamide
CID 797446
N-[(4-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
CID 886080
N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide
CID 708498
2,2-dimethyl-N-{[(2-methyl-5-nitrophenyl)amino]carbonothioyl}propanamide
CID 732170
2-fluoro-N-[(4-fluoro-3-nitrophenyl)carbamothioyl]benzamide
CID 834928
2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide
CID 1259130
N-[(3-benzamidophenyl)carbamothioyl]-3-nitrobenzamide
CID 1338490
N-[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 1346506
N-{[(2-nitrophenyl)amino]carbonothioyl}-3-phenylpropanamide
CID 2962067
N-(3-nitrophenyl)-4-phenylbutanamide
CID 885889
N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 935278

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide (CID 968985) is N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is FJLAUGJZIXEXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-13(10-5-2-1-3-6-10)16-14(21)15-11-7-4-8-12(9-11)17(19)20/h4,7-10H,1-3,5-6H2,(H2,15,16,18,21).
What are the key properties of N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide?
N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 307.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 968985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).