2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide

C12H15ClN2OS — CID 84758148

IUPAC2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide
SMILESNC(=S)C(c1cc(Cl)ccc1O)N1CCCC1
InChIInChI=1S/C12H15ClN2OS/c13-8-3-4-10(16)9(7-8)11(12(14)17)15-5-1-2-6-15/h3-4,7,11,16H,1-2,5-6H2,(H2,14,17)
InChIKeyXMRHRYCGANGTBM-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.47
Rot. Bonds3

About 2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide

2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide (PubChem CID 84758148) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide.

Molecular Properties

Compound Name2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide
PubChem CID84758148
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide
SMILESNC(=S)C(c1cc(Cl)ccc1O)N1CCCC1
InChIInChI=1S/C12H15ClN2OS/c13-8-3-4-10(16)9(7-8)11(12(14)17)15-5-1-2-6-15/h3-4,7,11,16H,1-2,5-6H2,(H2,14,17)
InChIKeyXMRHRYCGANGTBM-UHFFFAOYSA-N
XLogP2.47
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Hydantoin, 5-(2-hydroxy-5-chlorophenyl)dithio-
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N-[(3-chlorophenyl)methyl]-2-hydroxy-benzenecarbothioamide
CID 135957297
4-Chloro-2-[(cyclohexylamino)methyl]phenol
CID 241204
Cambridge id 5421056
CID 782406
4-Chloro-2-({[2-(dimethylamino)ethyl]amino}methyl)phenol
CID 3943429
4-Chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol
CID 60856472
4-chloro-5-fluoro-2-[(2S)-pyrrolidin-2-yl]phenol
CID 66518698
4-chloro-5-fluoro-2-[(2R)-pyrrolidin-2-yl]phenol
CID 66518699
4-chloro-2-fluoro-6-[(2S)-pyrrolidin-2-yl]phenol
CID 66518717
4-chloro-2-fluoro-6-[(2R)-pyrrolidin-2-yl]phenol
CID 66518761

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide?
The IUPAC name of 2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide (CID 84758148) is 2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide.
What is the SMILES notation for 2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide?
The canonical SMILES for 2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide is NC(=S)C(c1cc(Cl)ccc1O)N1CCCC1.
What is the InChIKey of 2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide?
The InChIKey is XMRHRYCGANGTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-8-3-4-10(16)9(7-8)11(12(14)17)15-5-1-2-6-15/h3-4,7,11,16H,1-2,5-6H2,(H2,14,17).
What are the key properties of 2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide?
2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide has a molecular weight of 270.78 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-hydroxyphenyl)-2-pyrrolidin-1-ylethanethioamide is sourced from PubChem (CID 84758148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).