4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide

C12H16F2N2OS — CID 81286576

IUPAC4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCCOCCN(C)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C12H16F2N2OS/c1-3-17-5-4-16(2)11-9(13)6-8(12(15)18)7-10(11)14/h6-7H,3-5H2,1-2H3,(H2,15,18)
InChIKeyJPGRNWVUFCTVLD-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.07
Rot. Bonds6

About 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide

4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286576) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286576
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCCOCCN(C)c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C12H16F2N2OS/c1-3-17-5-4-16(2)11-9(13)6-8(12(15)18)7-10(11)14/h6-7H,3-5H2,1-2H3,(H2,15,18)
InChIKeyJPGRNWVUFCTVLD-UHFFFAOYSA-N
XLogP2.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537
4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid
CID 81055654
4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286261
3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81285183
2-N-(2-ethoxyethyl)-3,4-difluoro-2-N-methylbenzene-1,2-diamine
CID 81059459
4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 82960423
3,5-difluoro-4-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
CID 81286641
4-(N,4-dimethylanilino)-3,5-difluorobenzenecarbothioamide
CID 81285451
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 82960777
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81293235

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide (CID 81286576) is 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide is CCOCCN(C)c1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is JPGRNWVUFCTVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS/c1-3-17-5-4-16(2)11-9(13)6-8(12(15)18)7-10(11)14/h6-7H,3-5H2,1-2H3,(H2,15,18).
What are the key properties of 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide?
4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 274.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).