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

C9H13ClN2S — CID 81428994

IUPAC(E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine
SMILESCc1ncc(CNC/C=C/CCl)s1
InChIInChI=1S/C9H13ClN2S/c1-8-12-7-9(13-8)6-11-5-3-2-4-10/h2-3,7,11H,4-6H2,1H3/b3-2+
InChIKeyNOAQWFIYHTVCMP-NSCUHMNNSA-N
MW216.74 g/mol
LogP2.34
Rot. Bonds5

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

(E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine (PubChem CID 81428994) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is (E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine
PubChem CID81428994
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name(E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine
SMILESCc1ncc(CNC/C=C/CCl)s1
InChIInChI=1S/C9H13ClN2S/c1-8-12-7-9(13-8)6-11-5-3-2-4-10/h2-3,7,11H,4-6H2,1H3/b3-2+
InChIKeyNOAQWFIYHTVCMP-NSCUHMNNSA-N
XLogP2.34
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine (CID 81428994) is (E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine is Cc1ncc(CNC/C=C/CCl)s1.
What is the InChIKey of (E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine?
The InChIKey is NOAQWFIYHTVCMP-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-8-12-7-9(13-8)6-11-5-3-2-4-10/h2-3,7,11H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine?
(E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine has a molecular weight of 216.74 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 81428994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).