S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate

C24H30N2O2S — CID 87120913

IUPACS-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate
SMILESCC(C)CCN(C(=O)C1CCCCC1)c1ccccc1SC(=O)c1cccnc1
InChIInChI=1S/C24H30N2O2S/c1-18(2)14-16-26(23(27)19-9-4-3-5-10-19)21-12-6-7-13-22(21)29-24(28)20-11-8-15-25-17-20/h6-8,11-13,15,17-19H,3-5,9-10,14,16H2,1-2H3
InChIKeySDPDYOLPUWMJBV-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.97
Rot. Bonds7

About S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate

S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate (PubChem CID 87120913) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate.

Molecular Properties

Compound NameS-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate
PubChem CID87120913
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC NameS-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate
SMILESCC(C)CCN(C(=O)C1CCCCC1)c1ccccc1SC(=O)c1cccnc1
InChIInChI=1S/C24H30N2O2S/c1-18(2)14-16-26(23(27)19-9-4-3-5-10-19)21-12-6-7-13-22(21)29-24(28)20-11-8-15-25-17-20/h6-8,11-13,15,17-19H,3-5,9-10,14,16H2,1-2H3
InChIKeySDPDYOLPUWMJBV-UHFFFAOYSA-N
XLogP5.97
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate?
The IUPAC name of S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate (CID 87120913) is S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate.
What is the SMILES notation for S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate?
The canonical SMILES for S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate is CC(C)CCN(C(=O)C1CCCCC1)c1ccccc1SC(=O)c1cccnc1.
What is the InChIKey of S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate?
The InChIKey is SDPDYOLPUWMJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-18(2)14-16-26(23(27)19-9-4-3-5-10-19)21-12-6-7-13-22(21)29-24(28)20-11-8-15-25-17-20/h6-8,11-13,15,17-19H,3-5,9-10,14,16H2,1-2H3.
What are the key properties of S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate?
S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate has a molecular weight of 410.58 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate is sourced from PubChem (CID 87120913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).