6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine

C28H32ClF3N4O3S — CID 87697584

About 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine

6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine (PubChem CID 87697584) has the molecular formula C28H32ClF3N4O3S and a molecular weight of 597.10 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine
• PubChem CID: 87697584
• Molecular Formula: C28H32ClF3N4O3S
• Molecular Weight: 597.10 g/mol
• Exact Mass: 596.18
• IUPAC Name: 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine
• SMILES: COCc1nc(-c2ccc(OCCC(F)(F)F)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)S.NC1CCCC(N)C1
• InChI: InChI=1S/C22H18ClF3N2O3S.C6H14N2/c1-30-12-17-20(21(29)32)28-19(13-2-6-15(23)7-3-13)18(27-17)14-4-8-16(9-5-14)31-11-10-22(24,25)26;7-5-2-1-3-6(8)4-5/h2-9H,10-12H2,1H3,(H,29,32);5-6H,1-4,7-8H2
• InChIKey: DZBFXDOZWXZIPL-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 113.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.10
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine?

The IUPAC name of 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine (CID 87697584) is 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine.

What is the SMILES notation for 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine?

The canonical SMILES for 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine is COCc1nc(-c2ccc(OCCC(F)(F)F)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)S.NC1CCCC(N)C1.

What is the InChIKey of 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine?

The InChIKey is DZBFXDOZWXZIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S.C6H14N2/c1-30-12-17-20(21(29)32)28-19(13-2-6-15(23)7-3-13)18(27-17)14-4-8-16(9-5-14)31-11-10-22(24,25)26;7-5-2-1-3-6(8)4-5/h2-9H,10-12H2,1H3,(H,29,32);5-6H,1-4,7-8H2.

What are the key properties of 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine?

6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine has a molecular weight of 597.10 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-3-(methoxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazine-2-carbothioic S-acid;cyclohexane-1,3-diamine is sourced from PubChem (CID 87697584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).