[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol

C9H15NS2 — CID 82426539

IUPAC[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol
SMILESCc1nc(CC(C)C)sc1CS
InChIInChI=1S/C9H15NS2/c1-6(2)4-9-10-7(3)8(5-11)12-9/h6,11H,4-5H2,1-3H3
InChIKeyBJWQTDAICAZVFS-UHFFFAOYSA-N
MW201.36 g/mol
LogP3.08
Rot. Bonds3

About [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol

[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol (PubChem CID 82426539) has the molecular formula C9H15NS2 and a molecular weight of 201.36 g/mol. Its IUPAC name is [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol
PubChem CID82426539
Molecular FormulaC9H15NS2
Molecular Weight201.36 g/mol
Exact Mass201.06
IUPAC Name[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol
SMILESCc1nc(CC(C)C)sc1CS
InChIInChI=1S/C9H15NS2/c1-6(2)4-9-10-7(3)8(5-11)12-9/h6,11H,4-5H2,1-3H3
InChIKeyBJWQTDAICAZVFS-UHFFFAOYSA-N
XLogP3.08
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylpropyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
CID 82434602
2-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]acetonitrile
CID 82426538
[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol
CID 82436940
N-methyl-3-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]propan-1-amine
CID 116884752
[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
CID 82426004
2-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]propan-2-ol
CID 82426540
N-methyl-5-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3,4-thiadiazol-2-amine
CID 82426550
2-chloro-4-methyl-5-(2-methylpropyl)-1,3-thiazole
CID 130516681
[2-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]methanethiol
CID 82426287
ethane;4-ethyl-5-methyl-2-(2-methylpropyl)-1,3-thiazole
CID 143926152
N-methyl-4-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-amine
CID 82426558
2-[4-bromo-2-(2-methylpropyl)-1,3-thiazol-5-yl]ethanamine
CID 83825855

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol (CID 82426539) is [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol is Cc1nc(CC(C)C)sc1CS.
What is the InChIKey of [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol?
The InChIKey is BJWQTDAICAZVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS2/c1-6(2)4-9-10-7(3)8(5-11)12-9/h6,11H,4-5H2,1-3H3.
What are the key properties of [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol?
[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol has a molecular weight of 201.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82426539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).