2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide

C12H15ClN2OS — CID 62495647

IUPAC2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1N1CCCC1CO
InChIInChI=1S/C12H15ClN2OS/c13-9-4-1-5-10(11(9)12(14)17)15-6-2-3-8(15)7-16/h1,4-5,8,16H,2-3,6-7H2,(H2,14,17)
InChIKeyNKSQPEITPWSJKD-UHFFFAOYSA-N
MW270.78 g/mol
LogP1.94
Rot. Bonds3

About 2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide

2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide (PubChem CID 62495647) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
PubChem CID62495647
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1N1CCCC1CO
InChIInChI=1S/C12H15ClN2OS/c13-9-4-1-5-10(11(9)12(14)17)15-6-2-3-8(15)7-16/h1,4-5,8,16H,2-3,6-7H2,(H2,14,17)
InChIKeyNKSQPEITPWSJKD-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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-chloro-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 55079597
2-chloro-N'-hydroxy-6-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
CID 116634940
[1-(2,3-dichlorophenyl)pyrrolidin-2-yl]methanol
CID 117028440
2-[2-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzamide
CID 113284612
2-bromo-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 114881895
2-chloro-N'-hydroxy-6-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 76945268
2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide
CID 79513153
2-(azocan-1-yl)-6-chlorobenzenecarbothioamide
CID 62502107
2-chloro-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 54882707
2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 115545034
5-chloro-2-[2-(hydroxymethyl)azepan-1-yl]benzenecarbothioamide
CID 116634840
2-bromo-6-[2-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 114883654

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide (CID 62495647) is 2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide is NC(=S)c1c(Cl)cccc1N1CCCC1CO.
What is the InChIKey of 2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The InChIKey is NKSQPEITPWSJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-9-4-1-5-10(11(9)12(14)17)15-6-2-3-8(15)7-16/h1,4-5,8,16H,2-3,6-7H2,(H2,14,17).
What are the key properties of 2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide?
2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide has a molecular weight of 270.78 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 62495647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).