2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide

C13H17FN2S — CID 55232697

IUPAC2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide
SMILESCC(C1CC1)N(C)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H17FN2S/c1-8(9-3-4-9)16(2)12-6-5-10(14)7-11(12)13(15)17/h5-9H,3-4H2,1-2H3,(H2,15,17)
InChIKeyNJGLVNWLKZKDCG-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.69
Rot. Bonds4

About 2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide

2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide (PubChem CID 55232697) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide
PubChem CID55232697
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide
SMILESCC(C1CC1)N(C)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C13H17FN2S/c1-8(9-3-4-9)16(2)12-6-5-10(14)7-11(12)13(15)17/h5-9H,3-4H2,1-2H3,(H2,15,17)
InChIKeyNJGLVNWLKZKDCG-UHFFFAOYSA-N
XLogP2.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.69
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-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide
CID 107928569
2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide
CID 63673566
2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
CID 63673867
N-(1-cyclopropylethyl)-4-fluoro-N-methyl-2-[1-(methylamino)ethyl]aniline
CID 43569234
4-[1-cyclopropylethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286737
3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511923
2-[[1-cyclopropylethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
CID 63290799
2-(2-carbamothioyl-4-fluoro-N-methylanilino)acetamide
CID 63672665
5-fluoro-2-(4-hydroxy-N-methylanilino)benzenecarbothioamide
CID 107735399
2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
CID 63674904
2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877446
2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63674892

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide (CID 55232697) is 2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide is CC(C1CC1)N(C)c1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide?
The InChIKey is NJGLVNWLKZKDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-8(9-3-4-9)16(2)12-6-5-10(14)7-11(12)13(15)17/h5-9H,3-4H2,1-2H3,(H2,15,17).
What are the key properties of 2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide?
2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide has a molecular weight of 252.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 55232697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).