4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile

C27H31N5S — CID 145045074

IUPAC4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile
SMILESC=N/C(=C\SCCc1cc(C)c(NC2=NCCCN2)cc1C#N)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H31N5S/c1-19-14-22(24(17-28)16-25(19)32-27-30-11-5-12-31-27)10-13-33-18-26(29-2)23-9-8-20-6-3-4-7-21(20)15-23/h8-9,14-16,18H,2-7,10-13H2,1H3,(H2,30,31,32)/b26-18-
InChIKeySFRRGBWTRFNVKR-ITYLOYPMSA-N
MW457.65 g/mol
LogP5.48
Rot. Bonds7

About 4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile

4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile (PubChem CID 145045074) has the molecular formula C27H31N5S and a molecular weight of 457.65 g/mol. Its IUPAC name is 4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile
PubChem CID145045074
Molecular FormulaC27H31N5S
Molecular Weight457.65 g/mol
Exact Mass457.23
IUPAC Name4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile
SMILESC=N/C(=C\SCCc1cc(C)c(NC2=NCCCN2)cc1C#N)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H31N5S/c1-19-14-22(24(17-28)16-25(19)32-27-30-11-5-12-31-27)10-13-33-18-26(29-2)23-9-8-20-6-3-4-7-21(20)15-23/h8-9,14-16,18H,2-7,10-13H2,1H3,(H2,30,31,32)/b26-18-
InChIKeySFRRGBWTRFNVKR-ITYLOYPMSA-N
XLogP5.48
TPSA72.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile?
The IUPAC name of 4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile (CID 145045074) is 4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile.
What is the SMILES notation for 4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile?
The canonical SMILES for 4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile is C=N/C(=C\SCCc1cc(C)c(NC2=NCCCN2)cc1C#N)c1ccc2c(c1)CCCC2.
What is the InChIKey of 4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile?
The InChIKey is SFRRGBWTRFNVKR-ITYLOYPMSA-N. The full InChI is InChI=1S/C27H31N5S/c1-19-14-22(24(17-28)16-25(19)32-27-30-11-5-12-31-27)10-13-33-18-26(29-2)23-9-8-20-6-3-4-7-21(20)15-23/h8-9,14-16,18H,2-7,10-13H2,1H3,(H2,30,31,32)/b26-18-.
What are the key properties of 4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile?
4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile has a molecular weight of 457.65 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[(Z)-2-(methylideneamino)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]sulfanylethyl]-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzonitrile is sourced from PubChem (CID 145045074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).