N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide

C14H23N3O3S — CID 140628405

IUPACN-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)NC1CCC([N+](=O)[O-])CC1)C1CCCCC1
InChIInChI=1S/C14H23N3O3S/c18-13(10-4-2-1-3-5-10)16-14(21)15-11-6-8-12(9-7-11)17(19)20/h10-12H,1-9H2,(H2,15,16,18,21)
InChIKeyWARGUKZGDBEYAX-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.15
Rot. Bonds3

About N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide

N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 140628405) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID140628405
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC NameN-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)NC1CCC([N+](=O)[O-])CC1)C1CCCCC1
InChIInChI=1S/C14H23N3O3S/c18-13(10-4-2-1-3-5-10)16-14(21)15-11-6-8-12(9-7-11)17(19)20/h10-12H,1-9H2,(H2,15,16,18,21)
InChIKeyWARGUKZGDBEYAX-UHFFFAOYSA-N
XLogP2.15
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide (CID 140628405) is N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)NC1CCC([N+](=O)[O-])CC1)C1CCCCC1.
What is the InChIKey of N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is WARGUKZGDBEYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c18-13(10-4-2-1-3-5-10)16-14(21)15-11-6-8-12(9-7-11)17(19)20/h10-12H,1-9H2,(H2,15,16,18,21).
What are the key properties of N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide?
N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 313.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrocyclohexyl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 140628405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).