4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide

C12H17FN2S — CID 115367915

IUPAC4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
SMILESCCCN(CC)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H17FN2S/c1-3-7-15(4-2)9-5-6-10(12(14)16)11(13)8-9/h5-6,8H,3-4,7H2,1-2H3,(H2,14,16)
InChIKeyYSRMJHPQTCBTJN-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.70
Rot. Bonds5

About 4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide

4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide (PubChem CID 115367915) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
PubChem CID115367915
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide
SMILESCCCN(CC)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H17FN2S/c1-3-7-15(4-2)9-5-6-10(12(14)16)11(13)8-9/h5-6,8H,3-4,7H2,1-2H3,(H2,14,16)
InChIKeyYSRMJHPQTCBTJN-UHFFFAOYSA-N
XLogP2.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.70
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-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
2-fluoro-4-[propyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 115368172
4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
CID 113295805
ethyl 2-(4-carbamothioyl-3-fluoro-N-propylanilino)acetate
CID 115368159
4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
CID 115368029
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 115367899
4-(dipropylamino)-2-methylbenzenecarbothioamide
CID 81278412
4-[ethyl(thiophen-2-ylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 115368028
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 115368138
2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide
CID 113295942
4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61425931

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide (CID 115367915) is 4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide is CCCN(CC)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide?
The InChIKey is YSRMJHPQTCBTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-3-7-15(4-2)9-5-6-10(12(14)16)11(13)8-9/h5-6,8H,3-4,7H2,1-2H3,(H2,14,16).
What are the key properties of 4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide?
4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide has a molecular weight of 240.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(propyl)amino]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115367915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).