(4-isothiocyanatocyclohexyl)carbamic acid

C8H12N2O2S — CID 122480054

IUPAC(4-isothiocyanatocyclohexyl)carbamic acid
SMILESO=C(O)NC1CCC(N=C=S)CC1
InChIInChI=1S/C8H12N2O2S/c11-8(12)10-7-3-1-6(2-4-7)9-5-13/h6-7,10H,1-4H2,(H,11,12)
InChIKeyRYXCHAKHGYNEEZ-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.67
Rot. Bonds2

About (4-isothiocyanatocyclohexyl)carbamic acid

(4-isothiocyanatocyclohexyl)carbamic acid (PubChem CID 122480054) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is (4-isothiocyanatocyclohexyl)carbamic acid.

Molecular Properties

Compound Name(4-isothiocyanatocyclohexyl)carbamic acid
PubChem CID122480054
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name(4-isothiocyanatocyclohexyl)carbamic acid
SMILESO=C(O)NC1CCC(N=C=S)CC1
InChIInChI=1S/C8H12N2O2S/c11-8(12)10-7-3-1-6(2-4-7)9-5-13/h6-7,10H,1-4H2,(H,11,12)
InChIKeyRYXCHAKHGYNEEZ-UHFFFAOYSA-N
XLogP1.67
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-isothiocyanatocyclohexyl)carbamic acid?
The IUPAC name of (4-isothiocyanatocyclohexyl)carbamic acid (CID 122480054) is (4-isothiocyanatocyclohexyl)carbamic acid.
What is the SMILES notation for (4-isothiocyanatocyclohexyl)carbamic acid?
The canonical SMILES for (4-isothiocyanatocyclohexyl)carbamic acid is O=C(O)NC1CCC(N=C=S)CC1.
What is the InChIKey of (4-isothiocyanatocyclohexyl)carbamic acid?
The InChIKey is RYXCHAKHGYNEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c11-8(12)10-7-3-1-6(2-4-7)9-5-13/h6-7,10H,1-4H2,(H,11,12).
What are the key properties of (4-isothiocyanatocyclohexyl)carbamic acid?
(4-isothiocyanatocyclohexyl)carbamic acid has a molecular weight of 200.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isothiocyanatocyclohexyl)carbamic acid is sourced from PubChem (CID 122480054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).