1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine

C12H13BrN2S2 — CID 66160617

IUPAC1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
SMILESCNCc1csc(CSc2cccc(Br)c2)n1
InChIInChI=1S/C12H13BrN2S2/c1-14-6-10-7-17-12(15-10)8-16-11-4-2-3-9(13)5-11/h2-5,7,14H,6,8H2,1H3
InChIKeyADSKLIOYXAEPOI-UHFFFAOYSA-N
MW329.29 g/mol
LogP3.92
Rot. Bonds5

About 1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine

1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine (PubChem CID 66160617) has the molecular formula C12H13BrN2S2 and a molecular weight of 329.29 g/mol. Its IUPAC name is 1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
PubChem CID66160617
Molecular FormulaC12H13BrN2S2
Molecular Weight329.29 g/mol
Exact Mass327.97
IUPAC Name1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
SMILESCNCc1csc(CSc2cccc(Br)c2)n1
InChIInChI=1S/C12H13BrN2S2/c1-14-6-10-7-17-12(15-10)8-16-11-4-2-3-9(13)5-11/h2-5,7,14H,6,8H2,1H3
InChIKeyADSKLIOYXAEPOI-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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Related Compounds

2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142768
2-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]ethanamine
CID 66159845
1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 66142930
ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 103485341
N-methyl-1-[3-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanamine
CID 66346852
4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66161211
4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 66112549
1-[2-[(2-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 66051369
2-[(3-bromophenyl)sulfanylmethyl]-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 104928833
[2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]methanol
CID 66146896
methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
CID 80574100
4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 79832250

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine (CID 66160617) is 1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine is CNCc1csc(CSc2cccc(Br)c2)n1.
What is the InChIKey of 1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine?
The InChIKey is ADSKLIOYXAEPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S2/c1-14-6-10-7-17-12(15-10)8-16-11-4-2-3-9(13)5-11/h2-5,7,14H,6,8H2,1H3.
What are the key properties of 1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine?
1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-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-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 66160617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).