2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine

C13H21NS — CID 123342814

IUPAC2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine
SMILESC=C(C)/C=N/C(C(=C)C)=C(C)SC(C)C
InChIInChI=1S/C13H21NS/c1-9(2)8-14-13(10(3)4)12(7)15-11(5)6/h8,11H,1,3H2,2,4-7H3/b13-12?,14-8+
InChIKeyBFVSBNPWAUTDAZ-YDFWJRKYSA-N
MW223.38 g/mol
LogP4.58
Rot. Bonds5

About 2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine

2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine (PubChem CID 123342814) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine
PubChem CID123342814
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine
SMILESC=C(C)/C=N/C(C(=C)C)=C(C)SC(C)C
InChIInChI=1S/C13H21NS/c1-9(2)8-14-13(10(3)4)12(7)15-11(5)6/h8,11H,1,3H2,2,4-7H3/b13-12?,14-8+
InChIKeyBFVSBNPWAUTDAZ-YDFWJRKYSA-N
XLogP4.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethane;7-methyl-1,3,4,7-tetrahydrothiopyrano[4,3-c]azepine
CID 143533132
ethane;(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol
CID 143660703
5,6-bis(prop-1-en-2-yl)-2H-1,4-thiazine
CID 143987850
N-[1-(4-ethylsulfanylcyclohexa-1,3-dien-1-yl)ethenyl]-2-methylprop-2-en-1-imine
CID 145351625
(E)-N-methyl-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-en-1-imine
CID 146552551
(1E,3Z)-2-ethenyl-3-(2-methylidenebutylideneamino)penta-1,3-diene-1-thiol
CID 143660704

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine?
The IUPAC name of 2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine (CID 123342814) is 2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine.
What is the SMILES notation for 2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine?
The canonical SMILES for 2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine is C=C(C)/C=N/C(C(=C)C)=C(C)SC(C)C.
What is the InChIKey of 2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine?
The InChIKey is BFVSBNPWAUTDAZ-YDFWJRKYSA-N. The full InChI is InChI=1S/C13H21NS/c1-9(2)8-14-13(10(3)4)12(7)15-11(5)6/h8,11H,1,3H2,2,4-7H3/b13-12?,14-8+.
What are the key properties of 2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine?
2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine has a molecular weight of 223.38 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-4-propan-2-ylsulfanylpenta-1,3-dien-3-yl)prop-2-en-1-imine is sourced from PubChem (CID 123342814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).