(1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine

C16H23NS — CID 163243695

IUPAC(1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine
SMILESC/C=C(C)\C=C/C=C\NC(C)SC1C=CC=CC1
InChIInChI=1S/C16H23NS/c1-4-14(2)10-8-9-13-17-15(3)18-16-11-6-5-7-12-16/h4-11,13,15-17H,12H2,1-3H3/b10-8-,13-9-,14-4-
InChIKeyPDIYWXBNULQPKF-UPFLDJOSSA-N
MW261.43 g/mol
LogP4.58
Rot. Bonds6

About (1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine

(1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine (PubChem CID 163243695) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is (1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine
PubChem CID163243695
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name(1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine
SMILESC/C=C(C)\C=C/C=C\NC(C)SC1C=CC=CC1
InChIInChI=1S/C16H23NS/c1-4-14(2)10-8-9-13-17-15(3)18-16-11-6-5-7-12-16/h4-11,13,15-17H,12H2,1-3H3/b10-8-,13-9-,14-4-
InChIKeyPDIYWXBNULQPKF-UPFLDJOSSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine (CID 163243695) is (1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine is C/C=C(C)\C=C/C=C\NC(C)SC1C=CC=CC1.
What is the InChIKey of (1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine?
The InChIKey is PDIYWXBNULQPKF-UPFLDJOSSA-N. The full InChI is InChI=1S/C16H23NS/c1-4-14(2)10-8-9-13-17-15(3)18-16-11-6-5-7-12-16/h4-11,13,15-17H,12H2,1-3H3/b10-8-,13-9-,14-4-.
What are the key properties of (1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine?
(1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine has a molecular weight of 261.43 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,5Z)-N-(1-cyclohexa-2,4-dien-1-ylsulfanylethyl)-5-methylhepta-1,3,5-trien-1-amine is sourced from PubChem (CID 163243695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).