2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol

C21H20N2OS — CID 142044184

IUPAC2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
SMILESOc1cccc(C2=NCCCN2)c1CSc1cccc2ccccc12
InChIInChI=1S/C21H20N2OS/c24-19-10-4-9-17(21-22-12-5-13-23-21)18(19)14-25-20-11-3-7-15-6-1-2-8-16(15)20/h1-4,6-11,24H,5,12-14H2,(H,22,23)
InChIKeyWCRVGFSRYSWMID-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.58
Rot. Bonds4

About 2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol

2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol (PubChem CID 142044184) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol.

Molecular Properties

Compound Name2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
PubChem CID142044184
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
SMILESOc1cccc(C2=NCCCN2)c1CSc1cccc2ccccc12
InChIInChI=1S/C21H20N2OS/c24-19-10-4-9-17(21-22-12-5-13-23-21)18(19)14-25-20-11-3-7-15-6-1-2-8-16(15)20/h1-4,6-11,24H,5,12-14H2,(H,22,23)
InChIKeyWCRVGFSRYSWMID-UHFFFAOYSA-N
XLogP4.58
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744940
2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 69239082
2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744884
2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744756
2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744993
6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine
CID 143152937
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744813
[4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite
CID 143152940
naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol
CID 87747033
[4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite
CID 142160735
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
hydroxy-[4-methoxy-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl]-methylideneazanium
CID 147484748

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol?
The IUPAC name of 2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol (CID 142044184) is 2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol.
What is the SMILES notation for 2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol?
The canonical SMILES for 2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol is Oc1cccc(C2=NCCCN2)c1CSc1cccc2ccccc12.
What is the InChIKey of 2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol?
The InChIKey is WCRVGFSRYSWMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c24-19-10-4-9-17(21-22-12-5-13-23-21)18(19)14-25-20-11-3-7-15-6-1-2-8-16(15)20/h1-4,6-11,24H,5,12-14H2,(H,22,23).
What are the key properties of 2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol?
2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol has a molecular weight of 348.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol is sourced from PubChem (CID 142044184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).