3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide

C15H13ClFNOS — CID 107169335

IUPAC3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide
SMILESCc1ccc(OCc2ccc(C(N)=S)cc2Cl)cc1F
InChIInChI=1S/C15H13ClFNOS/c1-9-2-5-12(7-14(9)17)19-8-11-4-3-10(15(18)20)6-13(11)16/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyMSAIBCKXPLXBTN-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.00
Rot. Bonds4

About 3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide

3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide (PubChem CID 107169335) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is 3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide
PubChem CID107169335
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide
SMILESCc1ccc(OCc2ccc(C(N)=S)cc2Cl)cc1F
InChIInChI=1S/C15H13ClFNOS/c1-9-2-5-12(7-14(9)17)19-8-11-4-3-10(15(18)20)6-13(11)16/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyMSAIBCKXPLXBTN-UHFFFAOYSA-N
XLogP4.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.00
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

3-chloro-4-[(3-fluorophenoxy)methyl]benzenecarbothioamide
CID 102666491
4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482249
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 43554779
3-chloro-4-[[3-(dimethylamino)phenoxy]methyl]benzenecarbothioamide
CID 102666583
2,3-difluoro-1-[(3-fluoro-4-methylphenoxy)methyl]-4-methylbenzene
CID 163577321
4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 82718053
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline
CID 107168669
4-[(2-chlorophenyl)methoxy]-2-methylbenzenecarbothioamide
CID 81277624
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide (CID 107169335) is 3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide is Cc1ccc(OCc2ccc(C(N)=S)cc2Cl)cc1F.
What is the InChIKey of 3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide?
The InChIKey is MSAIBCKXPLXBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c1-9-2-5-12(7-14(9)17)19-8-11-4-3-10(15(18)20)6-13(11)16/h2-7H,8H2,1H3,(H2,18,20).
What are the key properties of 3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide?
3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide has a molecular weight of 309.79 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-fluoro-4-methylphenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 107169335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).