3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide

C17H18FNOS — CID 43658038

IUPAC3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
SMILESCc1ccc(C(C)C)c(Oc2ccc(C(N)=S)cc2F)c1
InChIInChI=1S/C17H18FNOS/c1-10(2)13-6-4-11(3)8-16(13)20-15-7-5-12(17(19)21)9-14(15)18/h4-10H,1-3H3,(H2,19,21)
InChIKeyHVNZXQBTCHFAKT-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.68
Rot. Bonds4

About 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide

3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide (PubChem CID 43658038) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
PubChem CID43658038
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
SMILESCc1ccc(C(C)C)c(Oc2ccc(C(N)=S)cc2F)c1
InChIInChI=1S/C17H18FNOS/c1-10(2)13-6-4-11(3)8-16(13)20-15-7-5-12(17(19)21)9-14(15)18/h4-10H,1-3H3,(H2,19,21)
InChIKeyHVNZXQBTCHFAKT-UHFFFAOYSA-N
XLogP4.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.68
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-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658061
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 43657438
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041
4-(2-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 43658062
1-[3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-N-methylmethanamine
CID 43282865
3-fluoro-N'-hydroxy-4-(2-methoxy-4-methylphenoxy)benzenecarboximidamide
CID 43658276
4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285477
3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 82804196
3-fluoro-4-(1,1,1-trifluoropropan-2-yloxy)benzenecarbothioamide
CID 66277832
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide (CID 43658038) is 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide is Cc1ccc(C(C)C)c(Oc2ccc(C(N)=S)cc2F)c1.
What is the InChIKey of 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide?
The InChIKey is HVNZXQBTCHFAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-10(2)13-6-4-11(3)8-16(13)20-15-7-5-12(17(19)21)9-14(15)18/h4-10H,1-3H3,(H2,19,21).
What are the key properties of 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide?
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide has a molecular weight of 303.40 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 43658038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).