4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide

C12H17FN2O2S — CID 114100253

IUPAC4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide
SMILESCOCC(CNc1ccc(C(N)=S)cc1F)OC
InChIInChI=1S/C12H17FN2O2S/c1-16-7-9(17-2)6-15-11-4-3-8(12(14)18)5-10(11)13/h3-5,9,15H,6-7H2,1-2H3,(H2,14,18)
InChIKeyIXOXAURZRQOHJU-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.53
Rot. Bonds7

About 4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide

4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide (PubChem CID 114100253) has the molecular formula C12H17FN2O2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide
PubChem CID114100253
Molecular FormulaC12H17FN2O2S
Molecular Weight272.35 g/mol
Exact Mass272.10
IUPAC Name4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide
SMILESCOCC(CNc1ccc(C(N)=S)cc1F)OC
InChIInChI=1S/C12H17FN2O2S/c1-16-7-9(17-2)6-15-11-4-3-8(12(14)18)5-10(11)13/h3-5,9,15H,6-7H2,1-2H3,(H2,14,18)
InChIKeyIXOXAURZRQOHJU-UHFFFAOYSA-N
XLogP1.53
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide
CID 114100257
N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
CID 113368856
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
4-(2,3-dimethoxypropylamino)-3-methylbenzoic acid
CID 114100439
3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide
CID 113287511
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360
2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide
CID 114100259
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
CID 43657729
4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide
CID 62615080
3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114125574
4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide
CID 83121698

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide (CID 114100253) is 4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide is COCC(CNc1ccc(C(N)=S)cc1F)OC.
What is the InChIKey of 4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide?
The InChIKey is IXOXAURZRQOHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-16-7-9(17-2)6-15-11-4-3-8(12(14)18)5-10(11)13/h3-5,9,15H,6-7H2,1-2H3,(H2,14,18).
What are the key properties of 4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide?
4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide has a molecular weight of 272.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxypropylamino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 114100253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).