[4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate

C15H18N2OS — CID 154972346

IUPAC[4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate
SMILESCC1CCCC(C(=O)Nc2ccc(SC#N)cc2)C1
InChIInChI=1S/C15H18N2OS/c1-11-3-2-4-12(9-11)15(18)17-13-5-7-14(8-6-13)19-10-16/h5-8,11-12H,2-4,9H2,1H3,(H,17,18)
InChIKeyUYYNWXMZYQEFBF-UHFFFAOYSA-N
MW274.39 g/mol
LogP4.02
Rot. Bonds3

About [4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate

[4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate (PubChem CID 154972346) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is [4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate
PubChem CID154972346
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name[4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate
SMILESCC1CCCC(C(=O)Nc2ccc(SC#N)cc2)C1
InChIInChI=1S/C15H18N2OS/c1-11-3-2-4-12(9-11)15(18)17-13-5-7-14(8-6-13)19-10-16/h5-8,11-12H,2-4,9H2,1H3,(H,17,18)
InChIKeyUYYNWXMZYQEFBF-UHFFFAOYSA-N
XLogP4.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 129215411
N-(4-chlorophenyl)-3-methylcyclohexane-1-carboxamide;propane
CID 142985904
N-(4-methoxyphenyl)-3-methylcyclohexane-1-carboxamide;propane
CID 144736513
[4-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]amino]phenyl] thiocyanate
CID 108793930
N-(4-methylsulfanylphenyl)cyclopentanecarboxamide
CID 9153516
3-[(4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 42930476
[4-[[5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carbonyl]amino]phenyl] thiocyanate
CID 108791145
N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide
CID 130747164
N-(4-cyclopentylsulfanylphenyl)cyclopentanecarboxamide
CID 37400543
3-amino-N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexane-1-carboxamide
CID 119700137
3-methyl-N-phenylcyclobutane-1-carboxamide
CID 121011883
N-(4-cyanophenyl)-2-methylpiperidine-4-carboxamide
CID 106738623

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate?
The IUPAC name of [4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate (CID 154972346) is [4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate?
The canonical SMILES for [4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate is CC1CCCC(C(=O)Nc2ccc(SC#N)cc2)C1.
What is the InChIKey of [4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate?
The InChIKey is UYYNWXMZYQEFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-11-3-2-4-12(9-11)15(18)17-13-5-7-14(8-6-13)19-10-16/h5-8,11-12H,2-4,9H2,1H3,(H,17,18).
What are the key properties of [4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate?
[4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate has a molecular weight of 274.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylcyclohexanecarbonyl)amino]phenyl] thiocyanate is sourced from PubChem (CID 154972346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).