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

C48H69N3S — CID 142160898

IUPAC1,2-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
SMILESC=C(N)C1=CCCC=C1C.CC.CC.CCC.CCc1ccc(C)cc1CC.c1ccc(C2=NCCCN2)c(SCc2cccc3ccccc23)c1
InChIInChI=1S/C21H20N2S.C11H16.C9H13N.C3H8.2C2H6/c1-2-10-18-16(7-1)8-5-9-17(18)15-24-20-12-4-3-11-19(20)21-22-13-6-14-23-21;1-4-10-7-6-9(3)8-11(10)5-2;1-7-5-3-4-6-9(7)8(2)10;1-3-2;2*1-2/h1-5,7-12H,6,13-15H2,(H,22,23);6-8H,4-5H2,1-3H3;5-6H,2-4,10H2,1H3;3H2,1-2H3;2*1-2H3
InChIKeyBXARUGWBYDKDAD-UHFFFAOYSA-N
MW720.17 g/mol
LogP13.59
Rot. Bonds7

About 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

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 (PubChem CID 142160898) has the molecular formula C48H69N3S and a molecular weight of 720.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2-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
PubChem CID142160898
Molecular FormulaC48H69N3S
Molecular Weight720.17 g/mol
Exact Mass719.52
IUPAC Name1,2-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
SMILESC=C(N)C1=CCCC=C1C.CC.CC.CCC.CCc1ccc(C)cc1CC.c1ccc(C2=NCCCN2)c(SCc2cccc3ccccc23)c1
InChIInChI=1S/C21H20N2S.C11H16.C9H13N.C3H8.2C2H6/c1-2-10-18-16(7-1)8-5-9-17(18)15-24-20-12-4-3-11-19(20)21-22-13-6-14-23-21;1-4-10-7-6-9(3)8-11(10)5-2;1-7-5-3-4-6-9(7)8(2)10;1-3-2;2*1-2/h1-5,7-12H,6,13-15H2,(H,22,23);6-8H,4-5H2,1-3H3;5-6H,2-4,10H2,1H3;3H2,1-2H3;2*1-2H3
InChIKeyBXARUGWBYDKDAD-UHFFFAOYSA-N
XLogP13.59
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.17
LogP ≤ 513.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(2-ethyl-5-methylphenyl)ethyl]-3-methylphenyl]-1,4,5,6-tetrahydropyrimidine
CID 142160804
2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744940
hydroxy-[4-methoxy-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl]-methylideneazanium
CID 147484748
2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744993
2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
CID 142044184
ethane;3-(2-naphthalen-1-ylethyl)-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 143153163
[4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite
CID 142160735
2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 69239082
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(N)C1=CCCC=C1C.CC.CC.CCC.CCc1ccc(C)cc1CC.c1ccc(C2=NCCCN2)c(SCc2cccc3ccccc23)c1.
What is the InChIKey of 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?
The InChIKey is BXARUGWBYDKDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2S.C11H16.C9H13N.C3H8.2C2H6/c1-2-10-18-16(7-1)8-5-9-17(18)15-24-20-12-4-3-11-19(20)21-22-13-6-14-23-21;1-4-10-7-6-9(3)8-11(10)5-2;1-7-5-3-4-6-9(7)8(2)10;1-3-2;2*1-2/h1-5,7-12H,6,13-15H2,(H,22,23);6-8H,4-5H2,1-3H3;5-6H,2-4,10H2,1H3;3H2,1-2H3;2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 720.17 g/mol, XLogP of 13.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142160898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).