[3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol

C24H16Cl2F2N2OS — CID 87730995

IUPAC[3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol
SMILESFc1ccc(COc2ncc(-c3ccc(Cl)cc3)c(-c3ccc(CS)cc3Cl)n2)cc1F
InChIInChI=1S/C24H16Cl2F2N2OS/c25-17-5-3-16(4-6-17)19-11-29-24(31-12-14-2-8-21(27)22(28)10-14)30-23(19)18-7-1-15(13-32)9-20(18)26/h1-11,32H,12-13H2
InChIKeyDWRFWOZGFVNKPF-UHFFFAOYSA-N
MW489.37 g/mol
LogP7.40
Rot. Bonds6

About [3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol

[3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol (PubChem CID 87730995) has the molecular formula C24H16Cl2F2N2OS and a molecular weight of 489.37 g/mol. Its IUPAC name is [3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol.

Molecular Properties

Compound Name[3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol
PubChem CID87730995
Molecular FormulaC24H16Cl2F2N2OS
Molecular Weight489.37 g/mol
Exact Mass488.03
IUPAC Name[3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol
SMILESFc1ccc(COc2ncc(-c3ccc(Cl)cc3)c(-c3ccc(CS)cc3Cl)n2)cc1F
InChIInChI=1S/C24H16Cl2F2N2OS/c25-17-5-3-16(4-6-17)19-11-29-24(31-12-14-2-8-21(27)22(28)10-14)30-23(19)18-7-1-15(13-32)9-20(18)26/h1-11,32H,12-13H2
InChIKeyDWRFWOZGFVNKPF-UHFFFAOYSA-N
XLogP7.40
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol?
The IUPAC name of [3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol (CID 87730995) is [3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol.
What is the SMILES notation for [3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol?
The canonical SMILES for [3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol is Fc1ccc(COc2ncc(-c3ccc(Cl)cc3)c(-c3ccc(CS)cc3Cl)n2)cc1F.
What is the InChIKey of [3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol?
The InChIKey is DWRFWOZGFVNKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F2N2OS/c25-17-5-3-16(4-6-17)19-11-29-24(31-12-14-2-8-21(27)22(28)10-14)30-23(19)18-7-1-15(13-32)9-20(18)26/h1-11,32H,12-13H2.
What are the key properties of [3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol?
[3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol has a molecular weight of 489.37 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methoxy]pyrimidin-4-yl]phenyl]methanethiol is sourced from PubChem (CID 87730995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).