5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine

C25H25Cl2F2N3O2S — CID 87697702

IUPAC5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine
SMILESCOCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)S.NC1CCC(F)(F)CC1
InChIInChI=1S/C19H14Cl2N2O2S.C6H11F2N/c1-25-10-15-18(19(24)26)23-17(12-4-8-14(21)9-5-12)16(22-15)11-2-6-13(20)7-3-11;7-6(8)3-1-5(9)2-4-6/h2-9H,10H2,1H3,(H,24,26);5H,1-4,9H2
InChIKeyOMLWBGNYWHYOPH-UHFFFAOYSA-N
MW540.46 g/mol
LogP6.86
Rot. Bonds5

About 5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine

5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine (PubChem CID 87697702) has the molecular formula C25H25Cl2F2N3O2S and a molecular weight of 540.46 g/mol. Its IUPAC name is 5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine.

Molecular Properties

Compound Name5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine
PubChem CID87697702
Molecular FormulaC25H25Cl2F2N3O2S
Molecular Weight540.46 g/mol
Exact Mass539.10
IUPAC Name5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine
SMILESCOCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)S.NC1CCC(F)(F)CC1
InChIInChI=1S/C19H14Cl2N2O2S.C6H11F2N/c1-25-10-15-18(19(24)26)23-17(12-4-8-14(21)9-5-12)16(22-15)11-2-6-13(20)7-3-11;7-6(8)3-1-5(9)2-4-6/h2-9H,10H2,1H3,(H,24,26);5H,1-4,9H2
InChIKeyOMLWBGNYWHYOPH-UHFFFAOYSA-N
XLogP6.86
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine?
The IUPAC name of 5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine (CID 87697702) is 5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine.
What is the SMILES notation for 5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine?
The canonical SMILES for 5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine is COCc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)S.NC1CCC(F)(F)CC1.
What is the InChIKey of 5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine?
The InChIKey is OMLWBGNYWHYOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O2S.C6H11F2N/c1-25-10-15-18(19(24)26)23-17(12-4-8-14(21)9-5-12)16(22-15)11-2-6-13(20)7-3-11;7-6(8)3-1-5(9)2-4-6/h2-9H,10H2,1H3,(H,24,26);5H,1-4,9H2.
What are the key properties of 5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine?
5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine has a molecular weight of 540.46 g/mol, XLogP of 6.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-chlorophenyl)-3-(methoxymethyl)pyrazine-2-carbothioic S-acid;4,4-difluorocyclohexan-1-amine is sourced from PubChem (CID 87697702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).