4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole

C17H20BrNS2 — CID 79831350

IUPAC4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole
SMILESCc1sc(CSC2CCCCC2)nc1-c1cccc(Br)c1
InChIInChI=1S/C17H20BrNS2/c1-12-17(13-6-5-7-14(18)10-13)19-16(21-12)11-20-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,11H2,1H3
InChIKeyXKEBJFQSSFZDGO-UHFFFAOYSA-N
MW382.39 g/mol
LogP6.45
Rot. Bonds4

About 4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole

4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole (PubChem CID 79831350) has the molecular formula C17H20BrNS2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole
PubChem CID79831350
Molecular FormulaC17H20BrNS2
Molecular Weight382.39 g/mol
Exact Mass381.02
IUPAC Name4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole
SMILESCc1sc(CSC2CCCCC2)nc1-c1cccc(Br)c1
InChIInChI=1S/C17H20BrNS2/c1-12-17(13-6-5-7-14(18)10-13)19-16(21-12)11-20-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,11H2,1H3
InChIKeyXKEBJFQSSFZDGO-UHFFFAOYSA-N
XLogP6.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromophenyl)-2-(cyclopentylsulfanylmethyl)-5-methyl-1,3-thiazole
CID 79839949
1-[4-(3-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-N,N-dimethylmethanamine
CID 79838986
4-(3-bromophenyl)-2-(methoxymethyl)-5-methyl-1,3-thiazole
CID 79840119
4-(4-bromophenyl)-2-[(3-bromophenyl)methyl]-5-methyl-1,3-thiazole
CID 79832407
4-(3-bromophenyl)-2-butan-2-yl-5-methyl-1,3-thiazole
CID 79838983
2-[4-(3-bromophenyl)-5-methyl-1,3-thiazol-2-yl]propan-1-amine
CID 114079045
4-(3-bromophenyl)-5-methyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
CID 79839270
4-(3-bromophenyl)-5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole
CID 79968729
5-bromo-2-(cyclopentylsulfanylmethyl)-6-phenylpyrimidin-4-amine
CID 66293704
4-(3-bromophenyl)-2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-thiazole
CID 79831802
4-(3-bromophenyl)-2-(2-fluoro-5-methylphenyl)-5-methyl-1,3-thiazole
CID 107932634
2-(3-bromophenyl)-5-methyl-4-thiophen-2-yl-1,3-thiazole
CID 79831085

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole?
The IUPAC name of 4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole (CID 79831350) is 4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole.
What is the SMILES notation for 4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole?
The canonical SMILES for 4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole is Cc1sc(CSC2CCCCC2)nc1-c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole?
The InChIKey is XKEBJFQSSFZDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS2/c1-12-17(13-6-5-7-14(18)10-13)19-16(21-12)11-20-15-8-3-2-4-9-15/h5-7,10,15H,2-4,8-9,11H2,1H3.
What are the key properties of 4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole?
4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole has a molecular weight of 382.39 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-(cyclohexylsulfanylmethyl)-5-methyl-1,3-thiazole is sourced from PubChem (CID 79831350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).