2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine

C19H18N2OS2 — CID 134929982

IUPAC2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine
SMILESCOc1ccc(C(SCc2ccccc2)Sc2ncccn2)cc1
InChIInChI=1S/C19H18N2OS2/c1-22-17-10-8-16(9-11-17)18(24-19-20-12-5-13-21-19)23-14-15-6-3-2-4-7-15/h2-13,18H,14H2,1H3
InChIKeyURJUEGAZQMBKSS-UHFFFAOYSA-N
MW354.50 g/mol
LogP5.21
Rot. Bonds7

About 2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine

2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine (PubChem CID 134929982) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine.

Molecular Properties

Compound Name2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine
PubChem CID134929982
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC Name2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine
SMILESCOc1ccc(C(SCc2ccccc2)Sc2ncccn2)cc1
InChIInChI=1S/C19H18N2OS2/c1-22-17-10-8-16(9-11-17)18(24-19-20-12-5-13-21-19)23-14-15-6-3-2-4-7-15/h2-13,18H,14H2,1H3
InChIKeyURJUEGAZQMBKSS-UHFFFAOYSA-N
XLogP5.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methoxyphenyl)-2-phenylethoxy]pyridine
CID 175878061
1-deuterio-1-(4-methoxyphenyl)-2-phenylethanol
CID 135063762
3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 86240848
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
1-(4-methoxyphenyl)-N,N-dimethyl-2-phenylethanamine
CID 24838118
1-methoxy-4-(1-nitroso-2-phenylethyl)benzene
CID 91063046
2-(4-methoxyphenyl)-2-pyrimidin-2-ylethanamine
CID 82040389
(2R)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94015865
2-benzylsulfanyl-N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 64621974
methane;6-[1-(4-methoxyphenyl)-2-phenylethyl]pyridin-2-amine
CID 143272438
[1-(4-methoxyphenyl)-2-phenylethyl]hydrazine
CID 105190728
2-amino-1-(4-methoxyphenyl)-3-phenylpropan-1-ol
CID 62722209

Frequently Asked Questions

What is the IUPAC name of 2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine?
The IUPAC name of 2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine (CID 134929982) is 2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine.
What is the SMILES notation for 2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine?
The canonical SMILES for 2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine is COc1ccc(C(SCc2ccccc2)Sc2ncccn2)cc1.
What is the InChIKey of 2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine?
The InChIKey is URJUEGAZQMBKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-22-17-10-8-16(9-11-17)18(24-19-20-12-5-13-21-19)23-14-15-6-3-2-4-7-15/h2-13,18H,14H2,1H3.
What are the key properties of 2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine?
2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine has a molecular weight of 354.50 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylsulfanyl-(4-methoxyphenyl)methyl]sulfanylpyrimidine is sourced from PubChem (CID 134929982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).