(E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine

C11H17ClN2S — CID 107126290

IUPAC(E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine
SMILESCCCNC(C)/C(C)=C/c1ncc(Cl)s1
InChIInChI=1S/C11H17ClN2S/c1-4-5-13-9(3)8(2)6-11-14-7-10(12)15-11/h6-7,9,13H,4-5H2,1-3H3/b8-6+
InChIKeyMFARSPPOAGUGDJ-SOFGYWHQSA-N
MW244.79 g/mol
LogP3.59
Rot. Bonds5

About (E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine

(E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine (PubChem CID 107126290) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is (E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine
PubChem CID107126290
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC Name(E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine
SMILESCCCNC(C)/C(C)=C/c1ncc(Cl)s1
InChIInChI=1S/C11H17ClN2S/c1-4-5-13-9(3)8(2)6-11-14-7-10(12)15-11/h6-7,9,13H,4-5H2,1-3H3/b8-6+
InChIKeyMFARSPPOAGUGDJ-SOFGYWHQSA-N
XLogP3.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine?
The IUPAC name of (E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine (CID 107126290) is (E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine is CCCNC(C)/C(C)=C/c1ncc(Cl)s1.
What is the InChIKey of (E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine?
The InChIKey is MFARSPPOAGUGDJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-4-5-13-9(3)8(2)6-11-14-7-10(12)15-11/h6-7,9,13H,4-5H2,1-3H3/b8-6+.
What are the key properties of (E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine?
(E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine has a molecular weight of 244.79 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-1,3-thiazol-2-yl)-3-methyl-N-propylbut-3-en-2-amine is sourced from PubChem (CID 107126290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).