N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine

C13H23NS — CID 126636316

IUPACN-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine
SMILESC=CC(CC(=C)NC(C)CC(=C)C)SC
InChIInChI=1S/C13H23NS/c1-7-13(15-6)9-12(5)14-11(4)8-10(2)3/h7,11,13-14H,1-2,5,8-9H2,3-4,6H3
InChIKeyXOXFCICINQHTEB-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.75
Rot. Bonds8

About N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine

N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine (PubChem CID 126636316) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine.

Molecular Properties

Compound NameN-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine
PubChem CID126636316
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine
SMILESC=CC(CC(=C)NC(C)CC(=C)C)SC
InChIInChI=1S/C13H23NS/c1-7-13(15-6)9-12(5)14-11(4)8-10(2)3/h7,11,13-14H,1-2,5,8-9H2,3-4,6H3
InChIKeyXOXFCICINQHTEB-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine?
The IUPAC name of N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine (CID 126636316) is N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine.
What is the SMILES notation for N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine?
The canonical SMILES for N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine is C=CC(CC(=C)NC(C)CC(=C)C)SC.
What is the InChIKey of N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine?
The InChIKey is XOXFCICINQHTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-7-13(15-6)9-12(5)14-11(4)8-10(2)3/h7,11,13-14H,1-2,5,8-9H2,3-4,6H3.
What are the key properties of N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine?
N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine has a molecular weight of 225.40 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpent-4-en-2-yl)-4-methylsulfanylhexa-1,5-dien-2-amine is sourced from PubChem (CID 126636316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).