4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide

C15H13ClFNOS — CID 29032942

IUPAC4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
SMILESCc1cc(Cl)ccc1OCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C15H13ClFNOS/c1-9-6-12(16)4-5-14(9)19-8-11-3-2-10(15(18)20)7-13(11)17/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyDWAJNNIKODZEEY-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.00
Rot. Bonds4

About 4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide

4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide (PubChem CID 29032942) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is 4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
PubChem CID29032942
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
SMILESCc1cc(Cl)ccc1OCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C15H13ClFNOS/c1-9-6-12(16)4-5-14(9)19-8-11-3-2-10(15(18)20)7-13(11)17/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyDWAJNNIKODZEEY-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

4-[(2-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 60969992
4-[(2-bromo-4-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 28549214
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
3-[(4-chloro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 62894995
3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide
CID 63647473
4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 43554779
3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
CID 63531486
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483691
5-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 62101754

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide (CID 29032942) is 4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide is Cc1cc(Cl)ccc1OCc1ccc(C(N)=S)cc1F.
What is the InChIKey of 4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is DWAJNNIKODZEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c1-9-6-12(16)4-5-14(9)19-8-11-3-2-10(15(18)20)7-13(11)17/h2-7H,8H2,1H3,(H2,18,20).
What are the key properties of 4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide?
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide 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 4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 29032942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).