4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide

C12H16FNOS — CID 81105439

IUPAC4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)cc(C)c1OCCCF
InChIInChI=1S/C12H16FNOS/c1-8-6-10(12(14)16)7-9(2)11(8)15-5-3-4-13/h6-7H,3-5H2,1-2H3,(H2,14,16)
InChIKeyGTJXCXCTESCROU-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.68
Rot. Bonds5

About 4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide

4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide (PubChem CID 81105439) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide
PubChem CID81105439
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)cc(C)c1OCCCF
InChIInChI=1S/C12H16FNOS/c1-8-6-10(12(14)16)7-9(2)11(8)15-5-3-4-13/h6-7H,3-5H2,1-2H3,(H2,14,16)
InChIKeyGTJXCXCTESCROU-UHFFFAOYSA-N
XLogP2.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide
CID 79355474
4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide
CID 65471348
2-[4-(3-fluoropropoxy)-3,5-dimethylphenyl]ethanamine
CID 81113900
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471912
4-(2-fluoroethoxy)-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 80695553
ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
CID 65470204
2-(3-fluoropropoxy)-3,5-dimethylaniline
CID 81105678
5-(2,4,6-trimethylphenoxy)pentanethioamide
CID 54966598
2-(4-carbamothioyl-2,6-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 65471730
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471352
4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 115982909
4-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65472294

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide?
The IUPAC name of 4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide (CID 81105439) is 4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide.
What is the SMILES notation for 4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide?
The canonical SMILES for 4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide is Cc1cc(C(N)=S)cc(C)c1OCCCF.
What is the InChIKey of 4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide?
The InChIKey is GTJXCXCTESCROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-8-6-10(12(14)16)7-9(2)11(8)15-5-3-4-13/h6-7H,3-5H2,1-2H3,(H2,14,16).
What are the key properties of 4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide?
4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide has a molecular weight of 241.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide is sourced from PubChem (CID 81105439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).