4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine

C12H9ClF2N2S2 — CID 86619883

IUPAC4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine
SMILESCSC1=CC(=NC(=N1)SCC2=C(C(=CC=C2)F)F)Cl
InChIInChI=1S/C12H9ClF2N2S2/c1-18-10-5-9(13)16-12(17-10)19-6-7-3-2-4-8(14)11(7)15/h2-5H,6H2,1H3
InChIKeyOVJJWIBETWEMTI-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.50
Rot. Bonds4

About 4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine

4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine (PubChem CID 86619883) has the molecular formula C12H9ClF2N2S2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine
PubChem CID86619883
Molecular FormulaC12H9ClF2N2S2
Molecular Weight318.80 g/mol
Exact Mass317.99
IUPAC Name4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine
SMILESCSC1=CC(=NC(=N1)SCC2=C(C(=CC=C2)F)F)Cl
InChIInChI=1S/C12H9ClF2N2S2/c1-18-10-5-9(13)16-12(17-10)19-6-7-3-2-4-8(14)11(7)15/h2-5H,6H2,1H3
InChIKeyOVJJWIBETWEMTI-UHFFFAOYSA-N
XLogP4.50
TPSA76.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity288

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-Chloro-2-(m-tolylmethylsulfanyl)pyrimidin-4-amine
CID 470521
6-chloro-2-[(E)-cinnamyl]sulfanyl-pyrimidin-4-amine
CID 6475107
2-(4-Chloro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 685828
6-(Benzylsulfanyl)pyrimidine-2,4-diamine
CID 235894
4-Amino-2-(benzylthio)-6-chloropyrimidine
CID 122830
4,6-Bis(benzylsulfanyl)pyrimidin-2-amine
CID 237624
4-Chloro-6-[(4-methylphenyl)sulfanyl]-2-pyrimidinamine
CID 1484520
2-(2-Chloro-6-fluoro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 798404
2-[(3-Fluorophenyl)methylthio]pyrimidine-4,6-diamine
CID 845666
2-(4-Chloro-benzylsulfanyl)-pyrimidine-4,6-diamine
CID 865849
Pyrimidine, 4,6-dichloro-2-[(phenylmethyl)thio]-
CID 470488
2-benzylsulfanyl-6-chloro-N-propyl-pyrimidin-4-amine
CID 470490

Frequently Asked Questions

What is the IUPAC name of 4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine?
The IUPAC name of 4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine (CID 86619883) is 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine.
What is the SMILES notation for 4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine?
The canonical SMILES for 4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine is CSC1=CC(=NC(=N1)SCC2=C(C(=CC=C2)F)F)Cl.
What is the InChIKey of 4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine?
The InChIKey is OVJJWIBETWEMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2S2/c1-18-10-5-9(13)16-12(17-10)19-6-7-3-2-4-8(14)11(7)15/h2-5H,6H2,1H3.
What are the key properties of 4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine?
4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine has a molecular weight of 318.80 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Chloro-2-[(2,3-difluorobenzyl)thio]-6-(methylthio)pyrimidine is sourced from PubChem (CID 86619883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).