3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine

C13H18N2S — CID 89271072

IUPAC3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine
SMILESC=C/C=c1/c(SCCCN)ccc/c1=C/N
InChIInChI=1S/C13H18N2S/c1-2-5-12-11(10-15)6-3-7-13(12)16-9-4-8-14/h2-3,5-7,10H,1,4,8-9,14-15H2/b11-10-,12-5+
InChIKeyQSMCXENJVRNGFN-MZISSHJSSA-N
MW234.37 g/mol
LogP0.79
Rot. Bonds5

About 3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine

3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine (PubChem CID 89271072) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine
PubChem CID89271072
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine
SMILESC=C/C=c1/c(SCCCN)ccc/c1=C/N
InChIInChI=1S/C13H18N2S/c1-2-5-12-11(10-15)6-3-7-13(12)16-9-4-8-14/h2-3,5-7,10H,1,4,8-9,14-15H2/b11-10-,12-5+
InChIKeyQSMCXENJVRNGFN-MZISSHJSSA-N
XLogP0.79
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine?
The IUPAC name of 3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine (CID 89271072) is 3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine?
The canonical SMILES for 3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine is C=C/C=c1/c(SCCCN)ccc/c1=C/N.
What is the InChIKey of 3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine?
The InChIKey is QSMCXENJVRNGFN-MZISSHJSSA-N. The full InChI is InChI=1S/C13H18N2S/c1-2-5-12-11(10-15)6-3-7-13(12)16-9-4-8-14/h2-3,5-7,10H,1,4,8-9,14-15H2/b11-10-,12-5+.
What are the key properties of 3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine?
3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine has a molecular weight of 234.37 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z,6E)-5-(aminomethylidene)-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]sulfanylpropan-1-amine is sourced from PubChem (CID 89271072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).