4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide

C15H20F2N2OS — CID 81286076

IUPAC4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCOCCN(c1c(F)cc(C(N)=S)cc1F)C(C)C1CC1
InChIInChI=1S/C15H20F2N2OS/c1-9(10-3-4-10)19(5-6-20-2)14-12(16)7-11(15(18)21)8-13(14)17/h7-10H,3-6H2,1-2H3,(H2,18,21)
InChIKeySACVQICUHMPTNQ-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.85
Rot. Bonds7

About 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide

4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286076) has the molecular formula C15H20F2N2OS and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286076
Molecular FormulaC15H20F2N2OS
Molecular Weight314.40 g/mol
Exact Mass314.13
IUPAC Name4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
SMILESCOCCN(c1c(F)cc(C(N)=S)cc1F)C(C)C1CC1
InChIInChI=1S/C15H20F2N2OS/c1-9(10-3-4-10)19(5-6-20-2)14-12(16)7-11(15(18)21)8-13(14)17/h7-10H,3-6H2,1-2H3,(H2,18,21)
InChIKeySACVQICUHMPTNQ-UHFFFAOYSA-N
XLogP2.85
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286737
4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286261
4-bromo-2-[1-cyclopropylethyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 114903023
1-N-(1-cyclopropylethyl)-2-fluoro-5-methoxy-1-N-(2-methoxyethyl)benzene-1,4-diamine
CID 107259041
2-(aminomethyl)-N-(1-cyclopropylethyl)-4-fluoro-N-(2-methoxyethyl)aniline
CID 55002820
4-amino-3-[1-cyclopropylethyl(2-methoxyethyl)amino]benzamide
CID 63356402
2-[(1S)-1-aminoethyl]-N-(1-cyclopropylethyl)-4-fluoro-N-(2-methoxyethyl)aniline
CID 78935385
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid
CID 63077205
4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3-fluorobenzonitrile
CID 55002927
5-(2-aminoethyl)-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)pyridin-2-amine
CID 80634811
4-(aminomethyl)-3-bromo-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)aniline
CID 107274835

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide (CID 81286076) is 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide is COCCN(c1c(F)cc(C(N)=S)cc1F)C(C)C1CC1.
What is the InChIKey of 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is SACVQICUHMPTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2OS/c1-9(10-3-4-10)19(5-6-20-2)14-12(16)7-11(15(18)21)8-13(14)17/h7-10H,3-6H2,1-2H3,(H2,18,21).
What are the key properties of 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide?
4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 314.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyclopropylethyl(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).