[4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite

C23H27FN2S2 — CID 142160735

IUPAC[4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite
SMILESFSc1ccc(CC2CCCC2)c(CSc2ccccc2C2=NCCCN2)c1
InChIInChI=1S/C23H27FN2S2/c24-28-20-11-10-18(14-17-6-1-2-7-17)19(15-20)16-27-22-9-4-3-8-21(22)23-25-12-5-13-26-23/h3-4,8-11,15,17H,1-2,5-7,12-14,16H2,(H,25,26)
InChIKeyICSYEVDOBQRQTL-UHFFFAOYSA-N
MW414.62 g/mol
LogP6.43
Rot. Bonds7

About [4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite

[4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite (PubChem CID 142160735) has the molecular formula C23H27FN2S2 and a molecular weight of 414.62 g/mol. Its IUPAC name is [4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite
PubChem CID142160735
Molecular FormulaC23H27FN2S2
Molecular Weight414.62 g/mol
Exact Mass414.16
IUPAC Name[4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite
SMILESFSc1ccc(CC2CCCC2)c(CSc2ccccc2C2=NCCCN2)c1
InChIInChI=1S/C23H27FN2S2/c24-28-20-11-10-18(14-17-6-1-2-7-17)19(15-20)16-27-22-9-4-3-8-21(22)23-25-12-5-13-26-23/h3-4,8-11,15,17H,1-2,5-7,12-14,16H2,(H,25,26)
InChIKeyICSYEVDOBQRQTL-UHFFFAOYSA-N
XLogP6.43
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite with MolForge

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Related Compounds

2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744993
2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744756
2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744884
[4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite
CID 143152940
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744813
6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine
CID 143152937
2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744969
hydroxy-[4-methoxy-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl]-methylideneazanium
CID 147484748
2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744940
2-[2-(cyclopentyloxymethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82245681
2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
CID 142044184
1,2-diethyl-4-methylbenzene;ethane;1-(6-methylcyclohexa-1,5-dien-1-yl)ethenamine;2-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine;propane
CID 142160898

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite?
The IUPAC name of [4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite (CID 142160735) is [4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite.
What is the SMILES notation for [4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite?
The canonical SMILES for [4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite is FSc1ccc(CC2CCCC2)c(CSc2ccccc2C2=NCCCN2)c1.
What is the InChIKey of [4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite?
The InChIKey is ICSYEVDOBQRQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2S2/c24-28-20-11-10-18(14-17-6-1-2-7-17)19(15-20)16-27-22-9-4-3-8-21(22)23-25-12-5-13-26-23/h3-4,8-11,15,17H,1-2,5-7,12-14,16H2,(H,25,26).
What are the key properties of [4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite?
[4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite has a molecular weight of 414.62 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite is sourced from PubChem (CID 142160735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).