[4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate

C16H19N3OS — CID 108912202

IUPAC[4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)N/C=C/C2CCCCC2)cc1
InChIInChI=1S/C16H19N3OS/c17-12-21-15-8-6-14(7-9-15)19-16(20)18-11-10-13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H2,18,19,20)/b11-10+
InChIKeySYAIWSIRIYREAC-ZHACJKMWSA-N
MW301.42 g/mol
LogP4.48
Rot. Bonds4

About [4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate

[4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate (PubChem CID 108912202) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is [4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate
PubChem CID108912202
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name[4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)N/C=C/C2CCCCC2)cc1
InChIInChI=1S/C16H19N3OS/c17-12-21-15-8-6-14(7-9-15)19-16(20)18-11-10-13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H2,18,19,20)/b11-10+
InChIKeySYAIWSIRIYREAC-ZHACJKMWSA-N
XLogP4.48
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-cyclohexylethenyl]-3-(4-methylphenyl)urea
CID 108911993
1-(4-aminophenyl)-3-[(E)-2-cyclopentylethenyl]urea
CID 108911622
1-[(E)-2-cyclohexylethenyl]-3-(4-methoxyphenyl)urea
CID 108912023
4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzamide
CID 108911862
4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid
CID 108911625
1-[(E)-2-cyclohexylethenyl]-3-(3,5-dichlorophenyl)urea
CID 108912245
1-(3-chloro-4-fluorophenyl)-3-[(E)-2-cyclohexylethenyl]urea
CID 108912236
1-[(E)-2-cyclopropylethenyl]-3-(4-nitrophenyl)urea
CID 108915764
[4-[[(E)-2,3-dimethylbut-1-enyl]carbamoylamino]phenyl] thiocyanate
CID 108914758
1-[(E)-2-cyclohexylethenyl]-3-(1H-indazol-6-yl)urea
CID 108912229
1-[(E)-2-cyclopropylethenyl]-3-(3,4-dichlorophenyl)urea
CID 108915680
1-[(E)-2-cyclopropylethenyl]-3-naphthalen-2-ylurea
CID 108915883

Frequently Asked Questions

What is the IUPAC name of [4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate?
The IUPAC name of [4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate (CID 108912202) is [4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate?
The canonical SMILES for [4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)N/C=C/C2CCCCC2)cc1.
What is the InChIKey of [4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate?
The InChIKey is SYAIWSIRIYREAC-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H19N3OS/c17-12-21-15-8-6-14(7-9-15)19-16(20)18-11-10-13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H2,18,19,20)/b11-10+.
What are the key properties of [4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate?
[4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate has a molecular weight of 301.42 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(E)-2-cyclohexylethenyl]carbamoylamino]phenyl] thiocyanate is sourced from PubChem (CID 108912202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).