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

C13H17ClN2OS — CID 112625550

IUPAC2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESCC(O)C1CCN(c2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C13H17ClN2OS/c1-8(17)9-4-5-16(7-9)10-2-3-11(13(15)18)12(14)6-10/h2-3,6,8-9,17H,4-5,7H2,1H3,(H2,15,18)
InChIKeyZAHNRHVPOGHSSW-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.18
Rot. Bonds3

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

2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide (PubChem CID 112625550) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
PubChem CID112625550
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESCC(O)C1CCN(c2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C13H17ClN2OS/c1-8(17)9-4-5-16(7-9)10-2-3-11(13(15)18)12(14)6-10/h2-3,6,8-9,17H,4-5,7H2,1H3,(H2,15,18)
InChIKeyZAHNRHVPOGHSSW-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'}

Analyze 2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625693
3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 112625535
4-(azocan-1-yl)-2-chlorobenzenecarbothioamide
CID 62947615
2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 107278802
1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624191
1-[1-[4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 103942840
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde
CID 112626083
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 115965284
1-[1-[4-(aminomethyl)-3-fluorophenyl]pyrrolidin-3-yl]ethanol
CID 112624320
2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929374
2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide
CID 62948273
2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide
CID 62946953

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide (CID 112625550) is 2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide is CC(O)C1CCN(c2ccc(C(N)=S)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
The InChIKey is ZAHNRHVPOGHSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-8(17)9-4-5-16(7-9)10-2-3-11(13(15)18)12(14)6-10/h2-3,6,8-9,17H,4-5,7H2,1H3,(H2,15,18).
What are the key properties of 2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide?
2-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 2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 112625550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).