N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine

C12H19NS — CID 88578797

IUPACN-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine
SMILESC=C(NC)C(=C)SC(=C/C)/C(C)=C\C
InChIInChI=1S/C12H19NS/c1-7-9(3)12(8-2)14-11(5)10(4)13-6/h7-8,13H,4-5H2,1-3,6H3/b9-7-,12-8+
InChIKeyIACBQNNQOLJELP-ZUQSVMQASA-N
MW209.36 g/mol
LogP3.84
Rot. Bonds5

About N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine

N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine (PubChem CID 88578797) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine.

Molecular Properties

Compound NameN-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine
PubChem CID88578797
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine
SMILESC=C(NC)C(=C)SC(=C/C)/C(C)=C\C
InChIInChI=1S/C12H19NS/c1-7-9(3)12(8-2)14-11(5)10(4)13-6/h7-8,13H,4-5H2,1-3,6H3/b9-7-,12-8+
InChIKeyIACBQNNQOLJELP-ZUQSVMQASA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine?
The IUPAC name of N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine (CID 88578797) is N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine.
What is the SMILES notation for N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine?
The canonical SMILES for N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine is C=C(NC)C(=C)SC(=C/C)/C(C)=C\C.
What is the InChIKey of N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine?
The InChIKey is IACBQNNQOLJELP-ZUQSVMQASA-N. The full InChI is InChI=1S/C12H19NS/c1-7-9(3)12(8-2)14-11(5)10(4)13-6/h7-8,13H,4-5H2,1-3,6H3/b9-7-,12-8+.
What are the key properties of N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine?
N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine has a molecular weight of 209.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]sulfanylbuta-1,3-dien-2-amine is sourced from PubChem (CID 88578797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).