3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide

C15H21ClN2OS — CID 102666223

IUPAC3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCCC2CCCO)c(Cl)c1
InChIInChI=1S/C15H21ClN2OS/c16-14-9-11(15(17)20)5-6-12(14)10-18-7-1-3-13(18)4-2-8-19/h5-6,9,13,19H,1-4,7-8,10H2,(H2,17,20)
InChIKeyFBDZIKTUERAXLI-UHFFFAOYSA-N
MW312.87 g/mol
LogP2.71
Rot. Bonds6

About 3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide

3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (PubChem CID 102666223) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
PubChem CID102666223
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCCC2CCCO)c(Cl)c1
InChIInChI=1S/C15H21ClN2OS/c16-14-9-11(15(17)20)5-6-12(14)10-18-7-1-3-13(18)4-2-8-19/h5-6,9,13,19H,1-4,7-8,10H2,(H2,17,20)
InChIKeyFBDZIKTUERAXLI-UHFFFAOYSA-N
XLogP2.71
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 62469516
3-[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 65321407
3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 62468640
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666368
3-[1-[(2-amino-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 64769785
3-chloro-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide
CID 102666309
3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 55076130
1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
CID 62469020
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
CID 102666075
4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 111434906
1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 102666009
3-[1-[(2-amino-3-pyridinyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62479564

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (CID 102666223) is 3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCCC2CCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The InChIKey is FBDZIKTUERAXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c16-14-9-11(15(17)20)5-6-12(14)10-18-7-1-3-13(18)4-2-8-19/h5-6,9,13,19H,1-4,7-8,10H2,(H2,17,20).
What are the key properties of 3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide has a molecular weight of 312.87 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).