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

C13H17ClN2OS — CID 112625535

IUPAC3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESCC(O)C1CCN(c2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C13H17ClN2OS/c1-8(17)10-4-5-16(7-10)12-3-2-9(13(15)18)6-11(12)14/h2-3,6,8,10,17H,4-5,7H2,1H3,(H2,15,18)
InChIKeyBGGJHMCUIHGJOC-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.18
Rot. Bonds3

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

3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide (PubChem CID 112625535) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
PubChem CID112625535
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESCC(O)C1CCN(c2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C13H17ClN2OS/c1-8(17)10-4-5-16(7-10)12-3-2-9(13(15)18)6-11(12)14/h2-3,6,8,10,17H,4-5,7H2,1H3,(H2,15,18)
InChIKeyBGGJHMCUIHGJOC-UHFFFAOYSA-N
XLogP2.18
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
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

3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 113417496
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 103942850
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 63086939
2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 112625550
3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
CID 112626097
1-[3-chloro-4-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836224
3-chloro-4-(3-phenylpyrrolidin-1-yl)benzenecarbothioamide
CID 63088319
3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
CID 63620501
1-[1-(4-amino-2-chlorophenyl)piperidin-4-yl]ethanol
CID 106835281
3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 63088961
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 106835977

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide (CID 112625535) is 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide is CC(O)C1CCN(c2ccc(C(N)=S)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The InChIKey is BGGJHMCUIHGJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-8(17)10-4-5-16(7-10)12-3-2-9(13(15)18)6-11(12)14/h2-3,6,8,10,17H,4-5,7H2,1H3,(H2,15,18).
What are the key properties of 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide has a molecular weight of 284.81 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 112625535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).