(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine

C16H19NS — CID 145381281

IUPAC(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine
SMILESC=C/C=c1/c(SC/C(C=C)=C/C)c(N)ccc1=C
InChIInChI=1S/C16H19NS/c1-5-8-14-12(4)9-10-15(17)16(14)18-11-13(6-2)7-3/h5-10H,1-2,4,11,17H2,3H3/b13-7+,14-8+
InChIKeyXKBGTQDHXTXTLI-FNCQTZNRSA-N
MW257.40 g/mol
LogP2.87
Rot. Bonds5

About (3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine

(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine (PubChem CID 145381281) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is (3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine
PubChem CID145381281
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine
SMILESC=C/C=c1/c(SC/C(C=C)=C/C)c(N)ccc1=C
InChIInChI=1S/C16H19NS/c1-5-8-14-12(4)9-10-15(17)16(14)18-11-13(6-2)7-3/h5-10H,1-2,4,11,17H2,3H3/b13-7+,14-8+
InChIKeyXKBGTQDHXTXTLI-FNCQTZNRSA-N
XLogP2.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine?
The IUPAC name of (3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine (CID 145381281) is (3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine?
The canonical SMILES for (3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine is C=C/C=c1/c(SC/C(C=C)=C/C)c(N)ccc1=C.
What is the InChIKey of (3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine?
The InChIKey is XKBGTQDHXTXTLI-FNCQTZNRSA-N. The full InChI is InChI=1S/C16H19NS/c1-5-8-14-12(4)9-10-15(17)16(14)18-11-13(6-2)7-3/h5-10H,1-2,4,11,17H2,3H3/b13-7+,14-8+.
What are the key properties of (3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine?
(3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine has a molecular weight of 257.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-[(E)-2-ethenylbut-2-enyl]sulfanyl-4-methylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 145381281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).