4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine

C18H15ClN2S2 — CID 95918204

IUPAC4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
SMILESClc1ccccc1CSc1cc(SCc2ccccc2)ncn1
InChIInChI=1S/C18H15ClN2S2/c19-16-9-5-4-8-15(16)12-23-18-10-17(20-13-21-18)22-11-14-6-2-1-3-7-14/h1-10,13H,11-12H2
InChIKeyYIYVFDSYKUSDEN-UHFFFAOYSA-N
MW358.92 g/mol
LogP5.71
Rot. Bonds6

About 4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine

4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine (PubChem CID 95918204) has the molecular formula C18H15ClN2S2 and a molecular weight of 358.92 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
PubChem CID95918204
Molecular FormulaC18H15ClN2S2
Molecular Weight358.92 g/mol
Exact Mass358.04
IUPAC Name4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
SMILESClc1ccccc1CSc1cc(SCc2ccccc2)ncn1
InChIInChI=1S/C18H15ClN2S2/c19-16-9-5-4-8-15(16)12-23-18-10-17(20-13-21-18)22-11-14-6-2-1-3-7-14/h1-10,13H,11-12H2
InChIKeyYIYVFDSYKUSDEN-UHFFFAOYSA-N
XLogP5.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.92
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone
CID 95918220
4-benzylsulfanyl-6-phenylpyrimidine
CID 16876404
6-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(2-chlorophenyl)methyl]pyrimidin-4-amine
CID 95921290
N-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methylsulfanyl]pyrimidin-4-amine
CID 95921288
2-benzylsulfanyl-5-chloro-4-(trifluoromethyl)pyridine
CID 146421733
5-[[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95918256
5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid
CID 103290004
4-chloro-6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-2-amine
CID 103288736
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine
CID 2963013
[4-chloro-6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-5-yl]methanol
CID 103290812
4-benzylsulfanyl-2-chloropyrimidine
CID 51033897

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine (CID 95918204) is 4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine is Clc1ccccc1CSc1cc(SCc2ccccc2)ncn1.
What is the InChIKey of 4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is YIYVFDSYKUSDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2S2/c19-16-9-5-4-8-15(16)12-23-18-10-17(20-13-21-18)22-11-14-6-2-1-3-7-14/h1-10,13H,11-12H2.
What are the key properties of 4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine?
4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 358.92 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 95918204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).