(E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C14H22N4S — CID 24502043

IUPAC(E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCN(CC)CCCN/C=C(\C#N)c1nc(C)cs1
InChIInChI=1S/C14H22N4S/c1-4-18(5-2)8-6-7-16-10-13(9-15)14-17-12(3)11-19-14/h10-11,16H,4-8H2,1-3H3/b13-10+
InChIKeyFFIBSXHSKAIXEO-JLHYYAGUSA-N
MW278.43 g/mol
LogP2.64
Rot. Bonds8

About (E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 24502043) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is (E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID24502043
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Name(E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCN(CC)CCCN/C=C(\C#N)c1nc(C)cs1
InChIInChI=1S/C14H22N4S/c1-4-18(5-2)8-6-7-16-10-13(9-15)14-17-12(3)11-19-14/h10-11,16H,4-8H2,1-3H3/b13-10+
InChIKeyFFIBSXHSKAIXEO-JLHYYAGUSA-N
XLogP2.64
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 24502043) is (E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is CCN(CC)CCCN/C=C(\C#N)c1nc(C)cs1.
What is the InChIKey of (E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is FFIBSXHSKAIXEO-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H22N4S/c1-4-18(5-2)8-6-7-16-10-13(9-15)14-17-12(3)11-19-14/h10-11,16H,4-8H2,1-3H3/b13-10+.
What are the key properties of (E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 278.43 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(diethylamino)propylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 24502043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).