(1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H13FN2O3S — CID 40812348

IUPAC(1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#CSc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(F)c1
InChIInChI=1S/C15H13FN2O3S/c16-12-7-9(22-8-17)5-6-13(12)18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4H2,(H,18,19)(H,20,21)/t10-,11-/m1/s1
InChIKeyNZPJNGJZLVICLG-GHMZBOCLSA-N
MW320.35 g/mol
LogP3.00
Rot. Bonds4

About (1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 40812348) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is (1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID40812348
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Name(1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#CSc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(F)c1
InChIInChI=1S/C15H13FN2O3S/c16-12-7-9(22-8-17)5-6-13(12)18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4H2,(H,18,19)(H,20,21)/t10-,11-/m1/s1
InChIKeyNZPJNGJZLVICLG-GHMZBOCLSA-N
XLogP3.00
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 102846194
6-[(4-fluoro-2-iodophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 79769289
(1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107807118
(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103775279
(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40872987
(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184974
(1S,6R)-6-[(3-chloro-5-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107363761
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331123
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
(1R,2S,3S,4R)-3-[(2-methyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336522

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 40812348) is (1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is N#CSc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(F)c1.
What is the InChIKey of (1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NZPJNGJZLVICLG-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c16-12-7-9(22-8-17)5-6-13(12)18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4H2,(H,18,19)(H,20,21)/t10-,11-/m1/s1.
What are the key properties of (1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40812348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).