(E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C15H24N4S — CID 24502053

IUPAC(E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/NCCN(C(C)C)C(C)C)n1
InChIInChI=1S/C15H24N4S/c1-11(2)19(12(3)4)7-6-17-9-14(8-16)15-18-13(5)10-20-15/h9-12,17H,6-7H2,1-5H3/b14-9+
InChIKeyKBQBAEFUXDQSSE-NTEUORMPSA-N
MW292.45 g/mol
LogP3.02
Rot. Bonds7

About (E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 24502053) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is (E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID24502053
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Name(E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/NCCN(C(C)C)C(C)C)n1
InChIInChI=1S/C15H24N4S/c1-11(2)19(12(3)4)7-6-17-9-14(8-16)15-18-13(5)10-20-15/h9-12,17H,6-7H2,1-5H3/b14-9+
InChIKeyKBQBAEFUXDQSSE-NTEUORMPSA-N
XLogP3.02
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.02
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-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 24502053) is (E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/NCCN(C(C)C)C(C)C)n1.
What is the InChIKey of (E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is KBQBAEFUXDQSSE-NTEUORMPSA-N. The full InChI is InChI=1S/C15H24N4S/c1-11(2)19(12(3)4)7-6-17-9-14(8-16)15-18-13(5)10-20-15/h9-12,17H,6-7H2,1-5H3/b14-9+.
What are the key properties of (E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 292.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[di(propan-2-yl)amino]ethylamino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 24502053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).