3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide

C10H8F5NOS — CID 43658096

IUPAC3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCC(F)(F)C(F)F)c(F)c1
InChIInChI=1S/C10H8F5NOS/c11-6-3-5(8(16)18)1-2-7(6)17-4-10(14,15)9(12)13/h1-3,9H,4H2,(H2,16,18)
InChIKeyXRZJYTZRIIPSRK-UHFFFAOYSA-N
MW285.24 g/mol
LogP2.74
Rot. Bonds5

About 3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide

3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide (PubChem CID 43658096) has the molecular formula C10H8F5NOS and a molecular weight of 285.24 g/mol. Its IUPAC name is 3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
PubChem CID43658096
Molecular FormulaC10H8F5NOS
Molecular Weight285.24 g/mol
Exact Mass285.02
IUPAC Name3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCC(F)(F)C(F)F)c(F)c1
InChIInChI=1S/C10H8F5NOS/c11-6-3-5(8(16)18)1-2-7(6)17-4-10(14,15)9(12)13/h1-3,9H,4H2,(H2,16,18)
InChIKeyXRZJYTZRIIPSRK-UHFFFAOYSA-N
XLogP2.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927
2-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide
CID 29004799
4-(cyclopropylmethoxy)-3-fluorobenzenecarbothioamide
CID 43658073
3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide
CID 66277832
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
(Z)-2-amino-2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethenethiol
CID 88904477
4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
CID 115505528
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
CID 66322191
5-amino-2-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 55136526
2-(4-carbamothioyl-2-fluorophenoxy)-N,N-diethylacetamide
CID 107665931
3-fluoro-4-[(2,4,6-trimethylphenyl)methoxy]benzenecarbothioamide
CID 107665785

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide (CID 43658096) is 3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide is NC(=S)c1ccc(OCC(F)(F)C(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide?
The InChIKey is XRZJYTZRIIPSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NOS/c11-6-3-5(8(16)18)1-2-7(6)17-4-10(14,15)9(12)13/h1-3,9H,4H2,(H2,16,18).
What are the key properties of 3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide?
3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide has a molecular weight of 285.24 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2,2,3,3-tetrafluoropropoxy)benzenecarbothioamide is sourced from PubChem (CID 43658096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).