3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide

C15H21FN2OS — CID 107115730

IUPAC3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(CN(CCCO)C2CCC2)c1F
InChIInChI=1S/C15H21FN2OS/c16-14-11(4-1-7-13(14)15(17)20)10-18(8-3-9-19)12-5-2-6-12/h1,4,7,12,19H,2-3,5-6,8-10H2,(H2,17,20)
InChIKeyFRJYGBPMZJSMGP-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.20
Rot. Bonds7

About 3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide

3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115730) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115730
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(CN(CCCO)C2CCC2)c1F
InChIInChI=1S/C15H21FN2OS/c16-14-11(4-1-7-13(14)15(17)20)10-18(8-3-9-19)12-5-2-6-12/h1,4,7,12,19H,2-3,5-6,8-10H2,(H2,17,20)
InChIKeyFRJYGBPMZJSMGP-UHFFFAOYSA-N
XLogP2.20
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[cyclopropyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115319
2-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102862932
3-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117850
methyl 2-[[cyclobutyl(3-hydroxypropyl)amino]methyl]benzoate
CID 102848899
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
CID 107115542
3-[cyclobutyl-[(2-methoxyphenyl)methyl]amino]propan-1-ol
CID 103892705
3-[cyclobutyl(quinolin-8-ylmethyl)amino]propan-1-ol
CID 102848366
3-[(2-amino-3-pyridinyl)methyl-cyclobutylamino]propan-1-ol
CID 102870514
3-[[cyclopropylmethyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115361
3-[cyclobutyl-[(2-ethoxyphenyl)methyl]amino]propan-1-ol
CID 102848832
3-[[4-(aminomethyl)-2-fluorophenyl]methyl-cyclobutylamino]propan-1-ol
CID 102860629

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107115730) is 3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cccc(CN(CCCO)C2CCC2)c1F.
What is the InChIKey of 3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is FRJYGBPMZJSMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c16-14-11(4-1-7-13(14)15(17)20)10-18(8-3-9-19)12-5-2-6-12/h1,4,7,12,19H,2-3,5-6,8-10H2,(H2,17,20).
What are the key properties of 3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide?
3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 296.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).