3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide

C11H11FN4OS — CID 107665921

IUPAC3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide
SMILESCn1cc(COc2ccc(C(N)=S)cc2F)nn1
InChIInChI=1S/C11H11FN4OS/c1-16-5-8(14-15-16)6-17-10-3-2-7(11(13)18)4-9(10)12/h2-5H,6H2,1H3,(H2,13,18)
InChIKeyJEONPMQJOBMBSZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.17
Rot. Bonds4

About 3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide

3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide (PubChem CID 107665921) has the molecular formula C11H11FN4OS and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide
PubChem CID107665921
Molecular FormulaC11H11FN4OS
Molecular Weight266.30 g/mol
Exact Mass266.06
IUPAC Name3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide
SMILESCn1cc(COc2ccc(C(N)=S)cc2F)nn1
InChIInChI=1S/C11H11FN4OS/c1-16-5-8(14-15-16)6-17-10-3-2-7(11(13)18)4-9(10)12/h2-5H,6H2,1H3,(H2,13,18)
InChIKeyJEONPMQJOBMBSZ-UHFFFAOYSA-N
XLogP1.17
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide
CID 107665785
4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
CID 115505528
4-[(5-fluoro-2-methylphenoxy)methyl]-1-methyltriazole
CID 102975429
4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide
CID 82866722
methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
(1S)-1-[5-chloro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043853
2,3-difluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenesulfonamide
CID 107044380
[4-[(1-methyltriazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanol
CID 107043845
1-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043841
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide (CID 107665921) is 3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide is Cn1cc(COc2ccc(C(N)=S)cc2F)nn1.
What is the InChIKey of 3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide?
The InChIKey is JEONPMQJOBMBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4OS/c1-16-5-8(14-15-16)6-17-10-3-2-7(11(13)18)4-9(10)12/h2-5H,6H2,1H3,(H2,13,18).
What are the key properties of 3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide?
3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide has a molecular weight of 266.30 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 107665921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).