2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide

C14H10Cl2FNOS — CID 102724350

IUPAC2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C14H10Cl2FNOS/c15-11-2-1-3-13(17)10(11)7-19-8-4-5-9(14(18)20)12(16)6-8/h1-6H,7H2,(H2,18,20)
InChIKeyFKOWWNZKGVXMOP-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.35
Rot. Bonds4

About 2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide

2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide (PubChem CID 102724350) has the molecular formula C14H10Cl2FNOS and a molecular weight of 330.21 g/mol. Its IUPAC name is 2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
PubChem CID102724350
Molecular FormulaC14H10Cl2FNOS
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C14H10Cl2FNOS/c15-11-2-1-3-13(17)10(11)7-19-8-4-5-9(14(18)20)12(16)6-8/h1-6H,7H2,(H2,18,20)
InChIKeyFKOWWNZKGVXMOP-UHFFFAOYSA-N
XLogP4.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 106264054
7-[(2-chloro-6-fluorophenyl)methoxy]naphthalen-2-ol
CID 63549722
5-[(2-chloro-6-fluorophenyl)methoxy]-2-methylaniline
CID 39365275
4-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65472294
4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724336
1-chloro-3-fluoro-2-[(3-methylphenoxy)methyl]benzene
CID 60627894
2-[(3,4-dichlorophenoxy)methyl]-3-fluoroaniline
CID 63331345
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
6-[(2-chloro-6-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine
CID 162117514
2-chloro-5-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106500553
2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide
CID 126202313

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide (CID 102724350) is 2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide is NC(=S)c1ccc(OCc2c(F)cccc2Cl)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide?
The InChIKey is FKOWWNZKGVXMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNOS/c15-11-2-1-3-13(17)10(11)7-19-8-4-5-9(14(18)20)12(16)6-8/h1-6H,7H2,(H2,18,20).
What are the key properties of 2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide?
2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide has a molecular weight of 330.21 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 102724350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).