5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide

C11H14FNOS — CID 22955942

IUPAC5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide
SMILESCc1cc(OC(C)C)c(C(N)=S)cc1F
InChIInChI=1S/C11H14FNOS/c1-6(2)14-10-4-7(3)9(12)5-8(10)11(13)15/h4-6H,1-3H3,(H2,13,15)
InChIKeyGELNPVHASWWCPW-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.56
Rot. Bonds3

About 5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide

5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide (PubChem CID 22955942) has the molecular formula C11H14FNOS and a molecular weight of 227.30 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide
PubChem CID22955942
Molecular FormulaC11H14FNOS
Molecular Weight227.30 g/mol
Exact Mass227.08
IUPAC Name5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide
SMILESCc1cc(OC(C)C)c(C(N)=S)cc1F
InChIInChI=1S/C11H14FNOS/c1-6(2)14-10-4-7(3)9(12)5-8(10)11(13)15/h4-6H,1-3H3,(H2,13,15)
InChIKeyGELNPVHASWWCPW-UHFFFAOYSA-N
XLogP2.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.56
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

5-fluoro-4-methyl-2-propan-2-yloxybenzamide
CID 59113922
4-fluoro-5-methyl-2-propan-2-yloxyphenol
CID 125116043
1,2-difluoro-4-methyl-5-propan-2-yloxybenzene
CID 130512828
2-methyl-8-propan-2-yloxyquinoline-4-carbothioamide
CID 82574267
4-amino-2-propan-2-yloxybenzamide
CID 53495725
4-fluoro-2,5-dimethylbenzamide
CID 119025196
(Z)-3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)prop-2-enamide
CID 143084517
2,5-di(propan-2-yloxy)benzene-1,4-diol
CID 70497584
3-bromo-4-propan-2-yloxybenzenecarbothioamide
CID 82804581
2,3-dihydroxy-6-methyl-4-propan-2-yloxybenzamide
CID 145120654
4-fluoro-2-methyl-1-propan-2-yloxybenzene
CID 58970665
ethyl 2-(2-carbamothioyl-5-chlorophenoxy)propanoate
CID 113277353

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide?
The IUPAC name of 5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide (CID 22955942) is 5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide.
What is the SMILES notation for 5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide?
The canonical SMILES for 5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide is Cc1cc(OC(C)C)c(C(N)=S)cc1F.
What is the InChIKey of 5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide?
The InChIKey is GELNPVHASWWCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNOS/c1-6(2)14-10-4-7(3)9(12)5-8(10)11(13)15/h4-6H,1-3H3,(H2,13,15).
What are the key properties of 5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide?
5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide has a molecular weight of 227.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-propan-2-yloxybenzenecarbothioamide is sourced from PubChem (CID 22955942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).