3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide

C16H16ClNO2S — CID 107712516

IUPAC3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(COc2ccccc2CCO)c(Cl)c1
InChIInChI=1S/C16H16ClNO2S/c17-14-9-12(16(18)21)5-6-13(14)10-20-15-4-2-1-3-11(15)7-8-19/h1-6,9,19H,7-8,10H2,(H2,18,21)
InChIKeyIWKHNYKAXMEVKY-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.09
Rot. Bonds6

About 3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide

3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide (PubChem CID 107712516) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
PubChem CID107712516
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(COc2ccccc2CCO)c(Cl)c1
InChIInChI=1S/C16H16ClNO2S/c17-14-9-12(16(18)21)5-6-13(14)10-20-15-4-2-1-3-11(15)7-8-19/h1-6,9,19H,7-8,10H2,(H2,18,21)
InChIKeyIWKHNYKAXMEVKY-UHFFFAOYSA-N
XLogP3.09
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.09
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-[(2-ethylphenoxy)methyl]benzenecarbothioamide
CID 102666566
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712511
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
3-[[2-(2-hydroxyethyl)phenoxy]methyl]pyridine-2-carbothioamide
CID 107712501
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411
3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide
CID 102666491
3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 102616119
3-chloro-4-[(2-methylphenoxy)methyl]benzamide
CID 102670666
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide (CID 107712516) is 3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide is NC(=S)c1ccc(COc2ccccc2CCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide?
The InChIKey is IWKHNYKAXMEVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-14-9-12(16(18)21)5-6-13(14)10-20-15-4-2-1-3-11(15)7-8-19/h1-6,9,19H,7-8,10H2,(H2,18,21).
What are the key properties of 3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide?
3-chloro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide has a molecular weight of 321.83 g/mol, XLogP of 3.09, 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-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide is sourced from PubChem (CID 107712516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).