N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide

C27H42N2S — CID 167084833

IUPACN-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide
SMILESC=C(CC1CCC(CC)C(CC)C1)c1cc(S/C(C)=C/N/C(C)=N/C)c(C)cc1C
InChIInChI=1S/C27H42N2S/c1-9-24-12-11-23(15-25(24)10-2)14-19(4)26-16-27(20(5)13-18(26)3)30-21(6)17-29-22(7)28-8/h13,16-17,23-25H,4,9-12,14-15H2,1-3,5-8H3,(H,28,29)/b21-17+
InChIKeyRHBZLVWDNPALTG-HEHNFIMWSA-N
MW426.71 g/mol
LogP8.15
Rot. Bonds8

About N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide

N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide (PubChem CID 167084833) has the molecular formula C27H42N2S and a molecular weight of 426.71 g/mol. Its IUPAC name is N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide.

Molecular Properties

Compound NameN-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide
PubChem CID167084833
Molecular FormulaC27H42N2S
Molecular Weight426.71 g/mol
Exact Mass426.31
IUPAC NameN-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide
SMILESC=C(CC1CCC(CC)C(CC)C1)c1cc(S/C(C)=C/N/C(C)=N/C)c(C)cc1C
InChIInChI=1S/C27H42N2S/c1-9-24-12-11-23(15-25(24)10-2)14-19(4)26-16-27(20(5)13-18(26)3)30-21(6)17-29-22(7)28-8/h13,16-17,23-25H,4,9-12,14-15H2,1-3,5-8H3,(H,28,29)/b21-17+
InChIKeyRHBZLVWDNPALTG-HEHNFIMWSA-N
XLogP8.15
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide?
The IUPAC name of N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide (CID 167084833) is N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide.
What is the SMILES notation for N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide?
The canonical SMILES for N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide is C=C(CC1CCC(CC)C(CC)C1)c1cc(S/C(C)=C/N/C(C)=N/C)c(C)cc1C.
What is the InChIKey of N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide?
The InChIKey is RHBZLVWDNPALTG-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H42N2S/c1-9-24-12-11-23(15-25(24)10-2)14-19(4)26-16-27(20(5)13-18(26)3)30-21(6)17-29-22(7)28-8/h13,16-17,23-25H,4,9-12,14-15H2,1-3,5-8H3,(H,28,29)/b21-17+.
What are the key properties of N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide?
N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide has a molecular weight of 426.71 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[5-[3-(3,4-diethylcyclohexyl)prop-1-en-2-yl]-2,4-dimethylphenyl]sulfanylprop-1-enyl]-N'-methylethanimidamide is sourced from PubChem (CID 167084833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).