2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine

C13H16N2S — CID 142206664

IUPAC2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine
SMILESC=C/C(C)=C\C=C(/C)SC1=NCC=CC=N1
InChIInChI=1S/C13H16N2S/c1-4-11(2)7-8-12(3)16-13-14-9-5-6-10-15-13/h4-9H,1,10H2,2-3H3/b11-7-,12-8+
InChIKeyGELBAOPSWIRXDA-NTLHZVPKSA-N
MW232.35 g/mol
LogP3.75
Rot. Bonds3

About 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine

2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine (PubChem CID 142206664) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine.

Molecular Properties

Compound Name2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine
PubChem CID142206664
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine
SMILESC=C/C(C)=C\C=C(/C)SC1=NCC=CC=N1
InChIInChI=1S/C13H16N2S/c1-4-11(2)7-8-12(3)16-13-14-9-5-6-10-15-13/h4-9H,1,10H2,2-3H3/b11-7-,12-8+
InChIKeyGELBAOPSWIRXDA-NTLHZVPKSA-N
XLogP3.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine?
The IUPAC name of 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine (CID 142206664) is 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine.
What is the SMILES notation for 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine?
The canonical SMILES for 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine is C=C/C(C)=C\C=C(/C)SC1=NCC=CC=N1.
What is the InChIKey of 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine?
The InChIKey is GELBAOPSWIRXDA-NTLHZVPKSA-N. The full InChI is InChI=1S/C13H16N2S/c1-4-11(2)7-8-12(3)16-13-14-9-5-6-10-15-13/h4-9H,1,10H2,2-3H3/b11-7-,12-8+.
What are the key properties of 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine?
2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine has a molecular weight of 232.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine is sourced from PubChem (CID 142206664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).