4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole

C12H15NS2 — CID 115686489

IUPAC4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole
SMILESCCC(C)c1csc(Cc2cccs2)n1
InChIInChI=1S/C12H15NS2/c1-3-9(2)11-8-15-12(13-11)7-10-5-4-6-14-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeyNKOQEKWXHDDBHJ-UHFFFAOYSA-N
MW237.39 g/mol
LogP4.31
Rot. Bonds4

About 4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole

4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole (PubChem CID 115686489) has the molecular formula C12H15NS2 and a molecular weight of 237.39 g/mol. Its IUPAC name is 4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole
PubChem CID115686489
Molecular FormulaC12H15NS2
Molecular Weight237.39 g/mol
Exact Mass237.06
IUPAC Name4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole
SMILESCCC(C)c1csc(Cc2cccs2)n1
InChIInChI=1S/C12H15NS2/c1-3-9(2)11-8-15-12(13-11)7-10-5-4-6-14-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeyNKOQEKWXHDDBHJ-UHFFFAOYSA-N
XLogP4.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethyl-1,3-thiazol-4-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 115621932
4-butan-2-yl-2-thiophen-3-yl-1,3-thiazole
CID 115686479
ethyl 2-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]acetate
CID 80574337
ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 103485505
4-(1-aminoethyl)-N-ethyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
CID 64542947
2-[[4-(1-aminopropan-2-yl)-1,3-thiazol-2-yl]methyl]phenol
CID 115089282
3-methyl-1-thiophen-2-ylpentan-2-amine
CID 61079599
2-(2-thiophen-2-yl-1,3-thiazol-4-yl)propan-1-ol
CID 115089100
(1R)-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 94458021
N-[[4-methyl-2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62501019
4-butan-2-yl-2-(2-methoxyphenyl)-1,3-thiazole
CID 113253756
N-[1-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62652461

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole (CID 115686489) is 4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole is CCC(C)c1csc(Cc2cccs2)n1.
What is the InChIKey of 4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole?
The InChIKey is NKOQEKWXHDDBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS2/c1-3-9(2)11-8-15-12(13-11)7-10-5-4-6-14-10/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole?
4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole has a molecular weight of 237.39 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 115686489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).