N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine

C15H17NS — CID 142206918

IUPACN-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine
SMILESC=C/C=N/C/C(=C\C)SC1=CC=C(C)C=C=C1
InChIInChI=1S/C15H17NS/c1-4-11-16-12-14(5-2)17-15-8-6-7-13(3)9-10-15/h4-5,7-11H,1,12H2,2-3H3/b14-5+,16-11+
InChIKeyDMUUJNYRYHFZPF-UNNIAFHBSA-N
MW243.37 g/mol
LogP4.44
Rot. Bonds5

About N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine

N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine (PubChem CID 142206918) has the molecular formula C15H17NS and a molecular weight of 243.37 g/mol. Its IUPAC name is N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine
PubChem CID142206918
Molecular FormulaC15H17NS
Molecular Weight243.37 g/mol
Exact Mass243.11
IUPAC NameN-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine
SMILESC=C/C=N/C/C(=C\C)SC1=CC=C(C)C=C=C1
InChIInChI=1S/C15H17NS/c1-4-11-16-12-14(5-2)17-15-8-6-7-13(3)9-10-15/h4-5,7-11H,1,12H2,2-3H3/b14-5+,16-11+
InChIKeyDMUUJNYRYHFZPF-UNNIAFHBSA-N
XLogP4.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine with MolForge

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Launch Full Analysis

Related Compounds

(2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine
CID 134425951
2-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfanyl-4H-1,3-diazepine
CID 142206664
5-ethylsulfanyl-2H-azepine
CID 143130070
N-methyl-2-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfanylprop-2-en-1-imine
CID 169810594
(2Z)-N-methyl-4-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]sulfanylpenta-2,4-dien-1-imine
CID 169811676

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine?
The IUPAC name of N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine (CID 142206918) is N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine.
What is the SMILES notation for N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine?
The canonical SMILES for N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine is C=C/C=N/C/C(=C\C)SC1=CC=C(C)C=C=C1.
What is the InChIKey of N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine?
The InChIKey is DMUUJNYRYHFZPF-UNNIAFHBSA-N. The full InChI is InChI=1S/C15H17NS/c1-4-11-16-12-14(5-2)17-15-8-6-7-13(3)9-10-15/h4-5,7-11H,1,12H2,2-3H3/b14-5+,16-11+.
What are the key properties of N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine?
N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine has a molecular weight of 243.37 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(4-methylcyclohepta-1,3,5,6-tetraen-1-yl)sulfanylbut-2-enyl]prop-2-en-1-imine is sourced from PubChem (CID 142206918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).