4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide

C13H16F2N2S — CID 114017810

IUPAC4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCCCN(c1ccc(C(N)=S)c(F)c1F)C1CC1
InChIInChI=1S/C13H16F2N2S/c1-2-7-17(8-3-4-8)10-6-5-9(13(16)18)11(14)12(10)15/h5-6,8H,2-4,7H2,1H3,(H2,16,18)
InChIKeyZCYDOGZRIXPOHP-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.98
Rot. Bonds5

About 4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide

4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide (PubChem CID 114017810) has the molecular formula C13H16F2N2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
PubChem CID114017810
Molecular FormulaC13H16F2N2S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
SMILESCCCN(c1ccc(C(N)=S)c(F)c1F)C1CC1
InChIInChI=1S/C13H16F2N2S/c1-2-7-17(8-3-4-8)10-6-5-9(13(16)18)11(14)12(10)15/h5-6,8H,2-4,7H2,1H3,(H2,16,18)
InChIKeyZCYDOGZRIXPOHP-UHFFFAOYSA-N
XLogP2.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.98
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

2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535820
2-(4-carbamothioyl-N-cyclopentyl-2,3-difluoroanilino)acetamide
CID 107934762
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277
4-[cyclohexyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934411
2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide
CID 107534949
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935357
2-chloro-6-[cyclopropyl(propyl)amino]benzenecarbothioamide
CID 62502761
2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63674892
4-[butan-2-yl(butyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934779
2-[cyclopropyl(propyl)amino]-5-fluorobenzoic acid
CID 43313053

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide (CID 114017810) is 4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide is CCCN(c1ccc(C(N)=S)c(F)c1F)C1CC1.
What is the InChIKey of 4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide?
The InChIKey is ZCYDOGZRIXPOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S/c1-2-7-17(8-3-4-8)10-6-5-9(13(16)18)11(14)12(10)15/h5-6,8H,2-4,7H2,1H3,(H2,16,18).
What are the key properties of 4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide?
4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide has a molecular weight of 270.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 114017810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).