1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine

C12H13BrN2S2 — CID 66144678

IUPAC1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(CSc2ccccc2Br)s1
InChIInChI=1S/C12H13BrN2S2/c1-14-6-9-7-15-12(17-9)8-16-11-5-3-2-4-10(11)13/h2-5,7,14H,6,8H2,1H3
InChIKeySXGVGYCHJQSUKE-UHFFFAOYSA-N
MW329.29 g/mol
LogP3.92
Rot. Bonds5

About 1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine

1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine (PubChem CID 66144678) has the molecular formula C12H13BrN2S2 and a molecular weight of 329.29 g/mol. Its IUPAC name is 1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
PubChem CID66144678
Molecular FormulaC12H13BrN2S2
Molecular Weight329.29 g/mol
Exact Mass327.97
IUPAC Name1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(CSc2ccccc2Br)s1
InChIInChI=1S/C12H13BrN2S2/c1-14-6-9-7-15-12(17-9)8-16-11-5-3-2-4-10(11)13/h2-5,7,14H,6,8H2,1H3
InChIKeySXGVGYCHJQSUKE-UHFFFAOYSA-N
XLogP3.92
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine (CID 66144678) is 1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine is CNCc1cnc(CSc2ccccc2Br)s1.
What is the InChIKey of 1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
The InChIKey is SXGVGYCHJQSUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S2/c1-14-6-9-7-15-12(17-9)8-16-11-5-3-2-4-10(11)13/h2-5,7,14H,6,8H2,1H3.
What are the key properties of 1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine has a molecular weight of 329.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 66144678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).