2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole

C11H18N2S2 — CID 104853401

IUPAC2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
SMILESCCCSCc1nc([C@H]2CCCN2)cs1
InChIInChI=1S/C11H18N2S2/c1-2-6-14-8-11-13-10(7-15-11)9-4-3-5-12-9/h7,9,12H,2-6,8H2,1H3/t9-/m1/s1
InChIKeySBSOQEPHFUEZAA-SECBINFHSA-N
MW242.41 g/mol
LogP3.21
Rot. Bonds5

About 2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole

2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole (PubChem CID 104853401) has the molecular formula C11H18N2S2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
PubChem CID104853401
Molecular FormulaC11H18N2S2
Molecular Weight242.41 g/mol
Exact Mass242.09
IUPAC Name2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
SMILESCCCSCc1nc([C@H]2CCCN2)cs1
InChIInChI=1S/C11H18N2S2/c1-2-6-14-8-11-13-10(7-15-11)9-4-3-5-12-9/h7,9,12H,2-6,8H2,1H3/t9-/m1/s1
InChIKeySBSOQEPHFUEZAA-SECBINFHSA-N
XLogP3.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propyl-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853422
2-(butan-2-ylsulfanylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 104928731
2-(2,2-dimethylpropyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853395
[4-[(2R)-pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanol
CID 104853412
2-(methoxymethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 95430246
2-(cyclopropylmethyl)-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853446
2-(cyclopropylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853410
2-[(4-fluorophenyl)sulfanylmethyl]-4-pyrrolidin-2-yl-1,3-thiazole
CID 114456938
4-[(2S)-pyrrolidin-2-yl]-2-(2,2,2-trifluoroethyl)-1,3-thiazole
CID 104853425
2-[(2-chlorophenyl)sulfanylmethyl]-4-pyrrolidin-2-yl-1,3-thiazole
CID 114456842
2-ethoxy-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole
CID 104853409
4-[(2S)-pyrrolidin-2-yl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole
CID 104928834

Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole (CID 104853401) is 2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole is CCCSCc1nc([C@H]2CCCN2)cs1.
What is the InChIKey of 2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole?
The InChIKey is SBSOQEPHFUEZAA-SECBINFHSA-N. The full InChI is InChI=1S/C11H18N2S2/c1-2-6-14-8-11-13-10(7-15-11)9-4-3-5-12-9/h7,9,12H,2-6,8H2,1H3/t9-/m1/s1.
What are the key properties of 2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole?
2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole has a molecular weight of 242.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfanylmethyl)-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 104853401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).