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

C16H15ClFNOS — CID 115982909

IUPAC4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)cc(C)c1OCc1cccc(F)c1Cl
InChIInChI=1S/C16H15ClFNOS/c1-9-6-12(16(19)21)7-10(2)15(9)20-8-11-4-3-5-13(18)14(11)17/h3-7H,8H2,1-2H3,(H2,19,21)
InChIKeyDUJADFAIOYUVLB-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.31
Rot. Bonds4

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

4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide (PubChem CID 115982909) has the molecular formula C16H15ClFNOS and a molecular weight of 323.82 g/mol. Its IUPAC name is 4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
PubChem CID115982909
Molecular FormulaC16H15ClFNOS
Molecular Weight323.82 g/mol
Exact Mass323.05
IUPAC Name4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)cc(C)c1OCc1cccc(F)c1Cl
InChIInChI=1S/C16H15ClFNOS/c1-9-6-12(16(19)21)7-10(2)15(9)20-8-11-4-3-5-13(18)14(11)17/h3-7H,8H2,1-2H3,(H2,19,21)
InChIKeyDUJADFAIOYUVLB-UHFFFAOYSA-N
XLogP4.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.31
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-6-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65472294
2-[(2-chloro-3-fluorophenyl)methoxy]-3-methylaniline
CID 112651692
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
CID 20989280
4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
CID 30052725
2-[(2-fluorophenyl)methoxy]-3-methylbenzenecarbothioamide
CID 107108925
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851
2-[2-[(2-chloro-3-fluorophenyl)methoxy]-3-fluorophenyl]ethanamine
CID 115984055
4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941
3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895481
5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879803
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471912

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide?
The IUPAC name of 4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide (CID 115982909) is 4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide.
What is the SMILES notation for 4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide?
The canonical SMILES for 4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide is Cc1cc(C(N)=S)cc(C)c1OCc1cccc(F)c1Cl.
What is the InChIKey of 4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide?
The InChIKey is DUJADFAIOYUVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNOS/c1-9-6-12(16(19)21)7-10(2)15(9)20-8-11-4-3-5-13(18)14(11)17/h3-7H,8H2,1-2H3,(H2,19,21).
What are the key properties of 4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide?
4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide has a molecular weight of 323.82 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide is sourced from PubChem (CID 115982909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).