3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide

C14H10Cl2FNOS — CID 102616119

IUPAC3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2cc(F)ccc2Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl2FNOS/c15-11-3-2-10(17)5-9(11)7-19-13-4-1-8(14(18)20)6-12(13)16/h1-6H,7H2,(H2,18,20)
InChIKeyUQVPSCFLHWAJSN-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.35
Rot. Bonds4

About 3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide

3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide (PubChem CID 102616119) has the molecular formula C14H10Cl2FNOS and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
PubChem CID102616119
Molecular FormulaC14H10Cl2FNOS
Molecular Weight330.21 g/mol
Exact Mass328.98
IUPAC Name3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2cc(F)ccc2Cl)c(Cl)c1
InChIInChI=1S/C14H10Cl2FNOS/c15-11-3-2-10(17)5-9(11)7-19-13-4-1-8(14(18)20)6-12(13)16/h1-6H,7H2,(H2,18,20)
InChIKeyUQVPSCFLHWAJSN-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-[(2-chloro-5-fluorophenyl)methoxy]-3-methoxybenzenecarbothioamide
CID 102616116
4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
1-[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanone
CID 102616154
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
2-[(2,4-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764509
[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]methanamine
CID 102615201
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
2-[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanamine
CID 102619496
4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
CID 28552040
3-[(2-chloro-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
CID 62894313
(1R)-1-[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanamine
CID 102615294

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide (CID 102616119) is 3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide is NC(=S)c1ccc(OCc2cc(F)ccc2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide?
The InChIKey is UQVPSCFLHWAJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNOS/c15-11-3-2-10(17)5-9(11)7-19-13-4-1-8(14(18)20)6-12(13)16/h1-6H,7H2,(H2,18,20).
What are the key properties of 3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide?
3-chloro-4-[(2-chloro-5-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 3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 102616119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).