(3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile

C14H18N2S — CID 143625444

IUPAC(3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile
SMILESCCc1ccc(/C(N)=C/C=C\C(C)(C)C#N)s1
InChIInChI=1S/C14H18N2S/c1-4-11-7-8-13(17-11)12(16)6-5-9-14(2,3)10-15/h5-9H,4,16H2,1-3H3/b9-5-,12-6-
InChIKeyRLPSDMSGEZHXKN-QIRVBYKSSA-N
MW246.38 g/mol
LogP3.72
Rot. Bonds4

About (3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile

(3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile (PubChem CID 143625444) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile
PubChem CID143625444
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name(3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile
SMILESCCc1ccc(/C(N)=C/C=C\C(C)(C)C#N)s1
InChIInChI=1S/C14H18N2S/c1-4-11-7-8-13(17-11)12(16)6-5-9-14(2,3)10-15/h5-9H,4,16H2,1-3H3/b9-5-,12-6-
InChIKeyRLPSDMSGEZHXKN-QIRVBYKSSA-N
XLogP3.72
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
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 (3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile?
The IUPAC name of (3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile (CID 143625444) is (3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile.
What is the SMILES notation for (3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile?
The canonical SMILES for (3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile is CCc1ccc(/C(N)=C/C=C\C(C)(C)C#N)s1.
What is the InChIKey of (3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile?
The InChIKey is RLPSDMSGEZHXKN-QIRVBYKSSA-N. The full InChI is InChI=1S/C14H18N2S/c1-4-11-7-8-13(17-11)12(16)6-5-9-14(2,3)10-15/h5-9H,4,16H2,1-3H3/b9-5-,12-6-.
What are the key properties of (3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile?
(3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile has a molecular weight of 246.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile is sourced from PubChem (CID 143625444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).