3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol

C11H12N2S2 — CID 116968932

IUPAC3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol
SMILESSCCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C11H12N2S2/c14-7-1-2-11-13-10(8-15-11)9-3-5-12-6-4-9/h3-6,8,14H,1-2,7H2
InChIKeyCBNLLCUBPHCLFP-UHFFFAOYSA-N
MW236.37 g/mol
LogP3.07
Rot. Bonds4

About 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol

3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol (PubChem CID 116968932) has the molecular formula C11H12N2S2 and a molecular weight of 236.37 g/mol. Its IUPAC name is 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol
PubChem CID116968932
Molecular FormulaC11H12N2S2
Molecular Weight236.37 g/mol
Exact Mass236.04
IUPAC Name3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol
SMILESSCCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C11H12N2S2/c14-7-1-2-11-13-10(8-15-11)9-3-5-12-6-4-9/h3-6,8,14H,1-2,7H2
InChIKeyCBNLLCUBPHCLFP-UHFFFAOYSA-N
XLogP3.07
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.37
LogP ≤ 53.07
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

3-(4-thiophen-2-yl-1,3-thiazol-2-yl)propane-1-thiol
CID 116968907
2-(chloromethyl)-4-pyridin-4-yl-1,3-thiazole
CID 14152289
N',N'-dimethyl-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propane-1,3-diamine
CID 82103460
N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 82103288
(4-pyridin-4-yl-1,3-thiazol-2-yl)methylhydrazine
CID 116970238
1-amino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide
CID 119875480
1-(4-pyridin-4-yl-1,3-thiazol-2-yl)propan-2-amine
CID 62653588
2-(methylamino)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]acetamide;hydrochloride
CID 120704270
1-amino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119875479
4-(4-chlorophenyl)-2-(3-chloropropyl)-1,3-thiazole
CID 94281736
4-amino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]butanamide;dihydrochloride
CID 119875531
3-bromo-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]thiophene-2-carboxamide
CID 56520287

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol?
The IUPAC name of 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol (CID 116968932) is 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol.
What is the SMILES notation for 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol?
The canonical SMILES for 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol is SCCCc1nc(-c2ccncc2)cs1.
What is the InChIKey of 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol?
The InChIKey is CBNLLCUBPHCLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S2/c14-7-1-2-11-13-10(8-15-11)9-3-5-12-6-4-9/h3-6,8,14H,1-2,7H2.
What are the key properties of 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol?
3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol has a molecular weight of 236.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propane-1-thiol is sourced from PubChem (CID 116968932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).