1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine

C12H13ClN2S — CID 79824960

IUPAC1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1Cc1nccs1
InChIInChI=1S/C12H13ClN2S/c1-14-8-10-6-11(13)3-2-9(10)7-12-15-4-5-16-12/h2-6,14H,7-8H2,1H3
InChIKeyXMAIWSZQBPNVOZ-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.11
Rot. Bonds4

About 1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine

1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine (PubChem CID 79824960) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine
PubChem CID79824960
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1Cc1nccs1
InChIInChI=1S/C12H13ClN2S/c1-14-8-10-6-11(13)3-2-9(10)7-12-15-4-5-16-12/h2-6,14H,7-8H2,1H3
InChIKeyXMAIWSZQBPNVOZ-UHFFFAOYSA-N
XLogP3.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine (CID 79824960) is 1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine is CNCc1cc(Cl)ccc1Cc1nccs1.
What is the InChIKey of 1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine?
The InChIKey is XMAIWSZQBPNVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-14-8-10-6-11(13)3-2-9(10)7-12-15-4-5-16-12/h2-6,14H,7-8H2,1H3.
What are the key properties of 1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine?
1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine has a molecular weight of 252.77 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(1,3-thiazol-2-ylmethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 79824960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).