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

C10H15ClN2S — CID 77051357

IUPAC4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine
SMILESCc1ncsc1CN(C)CC=CCCl
InChIInChI=1S/C10H15ClN2S/c1-9-10(14-8-12-9)7-13(2)6-4-3-5-11/h3-4,8H,5-7H2,1-2H3
InChIKeyIERVAXTWIRXFDD-UHFFFAOYSA-N
MW230.76 g/mol
LogP2.68
Rot. Bonds5

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

4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine (PubChem CID 77051357) has the molecular formula C10H15ClN2S and a molecular weight of 230.76 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine
PubChem CID77051357
Molecular FormulaC10H15ClN2S
Molecular Weight230.76 g/mol
Exact Mass230.06
IUPAC Name4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine
SMILESCc1ncsc1CN(C)CC=CCCl
InChIInChI=1S/C10H15ClN2S/c1-9-10(14-8-12-9)7-13(2)6-4-3-5-11/h3-4,8H,5-7H2,1-2H3
InChIKeyIERVAXTWIRXFDD-UHFFFAOYSA-N
XLogP2.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-ene-1,4-diamine
CID 77110220
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 134709892
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]formamide
CID 64992231
potassium trifluoro-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]boranuide
CID 63841451
2-ethyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]butanal
CID 63836658
N-[(3-bromothiophen-2-yl)methyl]-N-methyl-1-(4-methyl-1,3-thiazol-5-yl)methanamine
CID 63823450
3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanethioamide
CID 63838147
1-(4-bromophenyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 55262163
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzonitrile
CID 102665510
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 95364029
[5-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]-1,2-oxazol-3-yl]methanamine
CID 55256757
4-(chloromethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
CID 105067467

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine?
The IUPAC name of 4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine (CID 77051357) is 4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine.
What is the SMILES notation for 4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine?
The canonical SMILES for 4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine is Cc1ncsc1CN(C)CC=CCCl.
What is the InChIKey of 4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine?
The InChIKey is IERVAXTWIRXFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2S/c1-9-10(14-8-12-9)7-13(2)6-4-3-5-11/h3-4,8H,5-7H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine?
4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine has a molecular weight of 230.76 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 77051357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).