3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide

C15H22FN3S — CID 63275566

IUPAC3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN1CCC(CN(C)Cc2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C15H22FN3S/c1-18-6-5-11(8-18)9-19(2)10-13-4-3-12(15(17)20)7-14(13)16/h3-4,7,11H,5-6,8-10H2,1-2H3,(H2,17,20)
InChIKeySIZNNWHFULZMQT-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.84
Rot. Bonds5

About 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide

3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 63275566) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID63275566
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
SMILESCN1CCC(CN(C)Cc2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C15H22FN3S/c1-18-6-5-11(8-18)9-19(2)10-13-4-3-12(15(17)20)7-14(13)16/h3-4,7,11H,5-6,8-10H2,1-2H3,(H2,17,20)
InChIKeySIZNNWHFULZMQT-UHFFFAOYSA-N
XLogP1.84
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 63713588
N-[(4-bromo-2-fluorophenyl)methyl]-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 55173452
4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide
CID 63712028
2-fluoro-3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115572
5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63292654
2-fluoro-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107879377
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60892532
4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline
CID 79582729
3-amino-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzamide
CID 63233133
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile
CID 104982822
1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone
CID 63274058
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide (CID 63275566) is 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide is CN1CCC(CN(C)Cc2ccc(C(N)=S)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is SIZNNWHFULZMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-18-6-5-11(8-18)9-19(2)10-13-4-3-12(15(17)20)7-14(13)16/h3-4,7,11H,5-6,8-10H2,1-2H3,(H2,17,20).
What are the key properties of 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide?
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 295.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 63275566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).