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

C14H19ClN2OS — CID 102666368

IUPAC3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC(CCO)C2)c(Cl)c1
InChIInChI=1S/C14H19ClN2OS/c15-13-7-11(14(16)19)1-2-12(13)9-17-5-3-10(8-17)4-6-18/h1-2,7,10,18H,3-6,8-9H2,(H2,16,19)
InChIKeyDJAAFGDUAHYLKH-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.18
Rot. Bonds5

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

3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (PubChem CID 102666368) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
PubChem CID102666368
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC(CCO)C2)c(Cl)c1
InChIInChI=1S/C14H19ClN2OS/c15-13-7-11(14(16)19)1-2-12(13)9-17-5-3-10(8-17)4-6-18/h1-2,7,10,18H,3-6,8-9H2,(H2,16,19)
InChIKeyDJAAFGDUAHYLKH-UHFFFAOYSA-N
XLogP2.18
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.18
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

2-[1-[[4-(aminomethyl)-2-chlorophenyl]methyl]pyrrolidin-3-yl]ethanol
CID 102663114
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
CID 102666075
1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 102666009
N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 102666341
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797722
3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797728
3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666223
3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667905
3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine
CID 106869928
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (CID 102666368) is 3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCC(CCO)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The InChIKey is DJAAFGDUAHYLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c15-13-7-11(14(16)19)1-2-12(13)9-17-5-3-10(8-17)4-6-18/h1-2,7,10,18H,3-6,8-9H2,(H2,16,19).
What are the key properties of 3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide has a molecular weight of 298.84 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).