(4-isothiocyanatophenyl) N-cyclohexylcarbamate

C14H16N2O2S — CID 21489003

IUPAC(4-isothiocyanatophenyl) N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)Oc1ccc(N=C=S)cc1
InChIInChI=1S/C14H16N2O2S/c17-14(16-12-4-2-1-3-5-12)18-13-8-6-11(7-9-13)15-10-19/h6-9,12H,1-5H2,(H,16,17)
InChIKeyRXLHOVDMXPAJNK-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.84
Rot. Bonds3

About (4-isothiocyanatophenyl) N-cyclohexylcarbamate

(4-isothiocyanatophenyl) N-cyclohexylcarbamate (PubChem CID 21489003) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is (4-isothiocyanatophenyl) N-cyclohexylcarbamate.

Molecular Properties

Compound Name(4-isothiocyanatophenyl) N-cyclohexylcarbamate
PubChem CID21489003
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name(4-isothiocyanatophenyl) N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)Oc1ccc(N=C=S)cc1
InChIInChI=1S/C14H16N2O2S/c17-14(16-12-4-2-1-3-5-12)18-13-8-6-11(7-9-13)15-10-19/h6-9,12H,1-5H2,(H,16,17)
InChIKeyRXLHOVDMXPAJNK-UHFFFAOYSA-N
XLogP3.84
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 60636968
phenyl N-cyclopentylcarbamate
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[4-(dimethylcarbamoylamino)phenyl] N-cyclohexylcarbamate
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benzene;phenyl N-cyclopropylcarbamate
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(4-nitrosophenyl) N-(4,4-difluorocyclohexyl)carbamate
CID 89018593
(6-ethylnaphthalen-2-yl) N-cyclohexylcarbamate
CID 11098519
(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid
CID 89387929
(2,6-dichlorophenyl) N-cyclohexylcarbamate
CID 134113156
(3-phenylphenyl) N-cyclopentylcarbamate
CID 24881674
1-cyclohexyl-3-(4-isocyanatophenyl)urea
CID 169354330
[4-(cyclohexylcarbamoyloxy)-2,3-diphenoxynaphthalen-1-yl] N-cyclohexylcarbamate
CID 19886756
phenyl N-(oxan-4-yl)carbamate
CID 61067434

Frequently Asked Questions

What is the IUPAC name of (4-isothiocyanatophenyl) N-cyclohexylcarbamate?
The IUPAC name of (4-isothiocyanatophenyl) N-cyclohexylcarbamate (CID 21489003) is (4-isothiocyanatophenyl) N-cyclohexylcarbamate.
What is the SMILES notation for (4-isothiocyanatophenyl) N-cyclohexylcarbamate?
The canonical SMILES for (4-isothiocyanatophenyl) N-cyclohexylcarbamate is O=C(NC1CCCCC1)Oc1ccc(N=C=S)cc1.
What is the InChIKey of (4-isothiocyanatophenyl) N-cyclohexylcarbamate?
The InChIKey is RXLHOVDMXPAJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-14(16-12-4-2-1-3-5-12)18-13-8-6-11(7-9-13)15-10-19/h6-9,12H,1-5H2,(H,16,17).
What are the key properties of (4-isothiocyanatophenyl) N-cyclohexylcarbamate?
(4-isothiocyanatophenyl) N-cyclohexylcarbamate has a molecular weight of 276.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isothiocyanatophenyl) N-cyclohexylcarbamate is sourced from PubChem (CID 21489003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).