[4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol

C13H22N2S2 — CID 82439404

IUPAC[4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol
SMILESCC(C)(C)c1nc(CN2CCCC2)sc1CS
InChIInChI=1S/C13H22N2S2/c1-13(2,3)12-10(9-16)17-11(14-12)8-15-6-4-5-7-15/h16H,4-9H2,1-3H3
InChIKeyMSEFOPMZWUERBK-UHFFFAOYSA-N
MW270.47 g/mol
LogP3.47
Rot. Bonds3

About [4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol

[4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol (PubChem CID 82439404) has the molecular formula C13H22N2S2 and a molecular weight of 270.47 g/mol. Its IUPAC name is [4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol
PubChem CID82439404
Molecular FormulaC13H22N2S2
Molecular Weight270.47 g/mol
Exact Mass270.12
IUPAC Name[4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol
SMILESCC(C)(C)c1nc(CN2CCCC2)sc1CS
InChIInChI=1S/C13H22N2S2/c1-13(2,3)12-10(9-16)17-11(14-12)8-15-6-4-5-7-15/h16H,4-9H2,1-3H3
InChIKeyMSEFOPMZWUERBK-UHFFFAOYSA-N
XLogP3.47
TPSA16.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]acetic acid
CID 82117421
[2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
CID 82435326
2-[4-tert-butyl-2-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 82439448
2-[4-tert-butyl-2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82439419
N-[[4-tert-butyl-2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82439416
[4-(methoxymethyl)-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]methanethiol
CID 82441582
N-[[4-propan-2-yl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82435229
N-[[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82427431
[4-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methanol
CID 82439572
4-[[4-tert-butyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]morpholine
CID 83959702
1-[4-tert-butyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]ethanone
CID 82439543
2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol
CID 82424687

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol (CID 82439404) is [4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol is CC(C)(C)c1nc(CN2CCCC2)sc1CS.
What is the InChIKey of [4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol?
The InChIKey is MSEFOPMZWUERBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S2/c1-13(2,3)12-10(9-16)17-11(14-12)8-15-6-4-5-7-15/h16H,4-9H2,1-3H3.
What are the key properties of [4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol?
[4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol has a molecular weight of 270.47 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82439404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).