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

C15H21FN2S — CID 61441292

IUPAC4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCCCN(Cc1ccc(C(N)=S)cc1F)C1CC1
InChIInChI=1S/C15H21FN2S/c1-2-3-8-18(13-6-7-13)10-12-5-4-11(15(17)19)9-14(12)16/h4-5,9,13H,2-3,6-8,10H2,1H3,(H2,17,19)
InChIKeyWCPRWYVEKPMTFT-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.22
Rot. Bonds7

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

4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide (PubChem CID 61441292) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide
PubChem CID61441292
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide
SMILESCCCCN(Cc1ccc(C(N)=S)cc1F)C1CC1
InChIInChI=1S/C15H21FN2S/c1-2-3-8-18(13-6-7-13)10-12-5-4-11(15(17)19)9-14(12)16/h4-5,9,13H,2-3,6-8,10H2,1H3,(H2,17,19)
InChIKeyWCPRWYVEKPMTFT-UHFFFAOYSA-N
XLogP3.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.22
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-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43264198
2-[[butyl(cyclopropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292633
2-[[butyl(cyclopropyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763583
3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269585
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 114849123
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
2-[[butyl(cyclopropyl)amino]methyl]-5-chloroaniline
CID 55037213
3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
N-butyl-2-(4-carbamothioylphenyl)-N-cyclopropylacetamide
CID 63590160
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide (CID 61441292) is 4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide is CCCCN(Cc1ccc(C(N)=S)cc1F)C1CC1.
What is the InChIKey of 4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide?
The InChIKey is WCPRWYVEKPMTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-2-3-8-18(13-6-7-13)10-12-5-4-11(15(17)19)9-14(12)16/h4-5,9,13H,2-3,6-8,10H2,1H3,(H2,17,19).
What are the key properties of 4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide?
4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 61441292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).