N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide

C13H15N3O3S — CID 935278

IUPACN-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C13H15N3O3S/c17-12(9-4-1-2-5-9)15-13(20)14-10-6-3-7-11(8-10)16(18)19/h3,6-9H,1-2,4-5H2,(H2,14,15,17,20)
InChIKeyJWIXYUKPAMOBSU-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.60
Rot. Bonds3

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

N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide (PubChem CID 935278) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
PubChem CID935278
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C13H15N3O3S/c17-12(9-4-1-2-5-9)15-13(20)14-10-6-3-7-11(8-10)16(18)19/h3,6-9H,1-2,4-5H2,(H2,14,15,17,20)
InChIKeyJWIXYUKPAMOBSU-UHFFFAOYSA-N
XLogP2.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.60
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-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 968985
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-[(4-acetamidophenyl)carbamothioyl]cyclopentanecarboxamide
CID 1263199
N-{[(3-nitrophenyl)amino]carbonothioyl}acetamide
CID 971317
3,3-dimethyl-N-{[(2-methyl-5-nitrophenyl)amino]carbonothioyl}butanamide
CID 734553
N-[methyl(phenyl)carbamothioyl]cyclopentanecarboxamide
CID 2374005
N-[(4-nitrophenyl)carbamothioyl]pentanamide
CID 4925672
N-[(2-methyl-5-nitrophenyl)carbamothioyl]acetamide
CID 1546295
N-[(3-nitrophenyl)carbamothioyl]pentanamide
CID 4925654

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide?
The IUPAC name of N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide (CID 935278) is N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide is O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)C1CCCC1.
What is the InChIKey of N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide?
The InChIKey is JWIXYUKPAMOBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-12(9-4-1-2-5-9)15-13(20)14-10-6-3-7-11(8-10)16(18)19/h3,6-9H,1-2,4-5H2,(H2,14,15,17,20).
What are the key properties of N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide?
N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide has a molecular weight of 293.35 g/mol, XLogP of 2.60, 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]cyclopentanecarboxamide is sourced from PubChem (CID 935278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).