N-(phenylcarbamothioyl)cyclohexanecarboxamide

C14H18N2OS — CID 797446

IUPACN-(phenylcarbamothioyl)cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C14H18N2OS/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H2,15,16,17,18)
InChIKeyWKYIJYGFABVHHL-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.08
Rot. Bonds2

About N-(phenylcarbamothioyl)cyclohexanecarboxamide

N-(phenylcarbamothioyl)cyclohexanecarboxamide (PubChem CID 797446) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(phenylcarbamothioyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(phenylcarbamothioyl)cyclohexanecarboxamide
PubChem CID797446
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-(phenylcarbamothioyl)cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C14H18N2OS/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H2,15,16,17,18)
InChIKeyWKYIJYGFABVHHL-UHFFFAOYSA-N
XLogP3.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(phenylcarbamothioyl)cyclohexanecarboxamide?
The IUPAC name of N-(phenylcarbamothioyl)cyclohexanecarboxamide (CID 797446) is N-(phenylcarbamothioyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(phenylcarbamothioyl)cyclohexanecarboxamide?
The canonical SMILES for N-(phenylcarbamothioyl)cyclohexanecarboxamide is O=C(NC(=S)Nc1ccccc1)C1CCCCC1.
What is the InChIKey of N-(phenylcarbamothioyl)cyclohexanecarboxamide?
The InChIKey is WKYIJYGFABVHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H2,15,16,17,18).
What are the key properties of N-(phenylcarbamothioyl)cyclohexanecarboxamide?
N-(phenylcarbamothioyl)cyclohexanecarboxamide has a molecular weight of 262.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(phenylcarbamothioyl)cyclohexanecarboxamide is sourced from PubChem (CID 797446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).