4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide

C11H13F2NOS — CID 65471348

IUPAC4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)cc(C)c1OCC(F)F
InChIInChI=1S/C11H13F2NOS/c1-6-3-8(11(14)16)4-7(2)10(6)15-5-9(12)13/h3-4,9H,5H2,1-2H3,(H2,14,16)
InChIKeyNXYAKMZZENECEW-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.58
Rot. Bonds4

About 4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide

4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide (PubChem CID 65471348) has the molecular formula C11H13F2NOS and a molecular weight of 245.29 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide
PubChem CID65471348
Molecular FormulaC11H13F2NOS
Molecular Weight245.29 g/mol
Exact Mass245.07
IUPAC Name4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)cc(C)c1OCC(F)F
InChIInChI=1S/C11H13F2NOS/c1-6-3-8(11(14)16)4-7(2)10(6)15-5-9(12)13/h3-4,9H,5H2,1-2H3,(H2,14,16)
InChIKeyNXYAKMZZENECEW-UHFFFAOYSA-N
XLogP2.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.58
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

4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide
CID 81105439
2-(2,2-difluoroethoxy)-6-methylpyridine-4-carbothioamide
CID 114768237
2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide
CID 107108968
1-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]ethanamine
CID 87426896
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471912
4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide
CID 79355474
ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
CID 65470204
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
(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 54939528
4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
CID 30052725

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide?
The IUPAC name of 4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide (CID 65471348) is 4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide?
The canonical SMILES for 4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide is Cc1cc(C(N)=S)cc(C)c1OCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide?
The InChIKey is NXYAKMZZENECEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NOS/c1-6-3-8(11(14)16)4-7(2)10(6)15-5-9(12)13/h3-4,9H,5H2,1-2H3,(H2,14,16).
What are the key properties of 4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide?
4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide has a molecular weight of 245.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide is sourced from PubChem (CID 65471348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).