N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide

C13H15N3O3S — CID 4924453

IUPACN-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C13H15N3O3S/c17-12(9-3-1-2-4-9)15-13(20)14-10-5-7-11(8-6-10)16(18)19/h5-9H,1-4H2,(H2,14,15,17,20)
InChIKeyUPFQTSPHTHZEDF-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.60
Rot. Bonds3

About N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide

N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide (PubChem CID 4924453) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
PubChem CID4924453
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C1CCCC1
InChIInChI=1S/C13H15N3O3S/c17-12(9-3-1-2-4-9)15-13(20)14-10-5-7-11(8-6-10)16(18)19/h5-9H,1-4H2,(H2,14,15,17,20)
InChIKeyUPFQTSPHTHZEDF-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-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924375
N-[(4-chlorophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924371
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
CID 3560397
4-amino-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 60848648
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17231493
[2-(4-nitroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020396
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide?
The IUPAC name of N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide (CID 4924453) is N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)C1CCCC1.
What is the InChIKey of N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide?
The InChIKey is UPFQTSPHTHZEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-12(9-3-1-2-4-9)15-13(20)14-10-5-7-11(8-6-10)16(18)19/h5-9H,1-4H2,(H2,14,15,17,20).
What are the key properties of N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide?
N-[(4-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-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide is sourced from PubChem (CID 4924453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).