4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide

C13H17FN2S — CID 43264198

IUPAC4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1F)C1CC1
InChIInChI=1S/C13H17FN2S/c1-2-16(11-5-6-11)8-10-4-3-9(13(15)17)7-12(10)14/h3-4,7,11H,2,5-6,8H2,1H3,(H2,15,17)
InChIKeyNJRKIZSQCAUPPN-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.44
Rot. Bonds5

About 4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide

4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide (PubChem CID 43264198) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
PubChem CID43264198
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1F)C1CC1
InChIInChI=1S/C13H17FN2S/c1-2-16(11-5-6-11)8-10-4-3-9(13(15)17)7-12(10)14/h3-4,7,11H,2,5-6,8H2,1H3,(H2,15,17)
InChIKeyNJRKIZSQCAUPPN-UHFFFAOYSA-N
XLogP2.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.44
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(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61441292
4-[[cyclohexyl(ethyl)amino]methyl]-3-fluoroaniline
CID 64768453
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269585
4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 55011380
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60892532
3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 114849123
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 63275566
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide (CID 43264198) is 4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide is CCN(Cc1ccc(C(N)=S)cc1F)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is NJRKIZSQCAUPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-2-16(11-5-6-11)8-10-4-3-9(13(15)17)7-12(10)14/h3-4,7,11H,2,5-6,8H2,1H3,(H2,15,17).
What are the key properties of 4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide?
4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 252.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43264198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).