3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide

C14H19FN2S — CID 107115319

IUPAC3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCCN(Cc1cccc(C(N)=S)c1F)C1CC1
InChIInChI=1S/C14H19FN2S/c1-2-8-17(11-6-7-11)9-10-4-3-5-12(13(10)15)14(16)18/h3-5,11H,2,6-9H2,1H3,(H2,16,18)
InChIKeyHZBXAWKWRZAKPM-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.83
Rot. Bonds6

About 3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide

3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115319) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115319
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESCCCN(Cc1cccc(C(N)=S)c1F)C1CC1
InChIInChI=1S/C14H19FN2S/c1-2-8-17(11-6-7-11)9-10-4-3-5-12(13(10)15)14(16)18/h3-5,11H,2,6-9H2,1H3,(H2,16,18)
InChIKeyHZBXAWKWRZAKPM-UHFFFAOYSA-N
XLogP2.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.83
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

3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115730
2-[[butyl(cyclopropyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763583
2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292633
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
2-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarbothioamide
CID 107115599
3-[[cyclopropyl(ethyl)amino]methyl]-2-fluoroaniline
CID 107347213
4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
CID 114017810
4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61441292
2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
CID 107115542
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107115319) is 3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide is CCCN(Cc1cccc(C(N)=S)c1F)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is HZBXAWKWRZAKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-2-8-17(11-6-7-11)9-10-4-3-5-12(13(10)15)14(16)18/h3-5,11H,2,6-9H2,1H3,(H2,16,18).
What are the key properties of 3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide?
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 266.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).