5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide

C15H22FN3S — CID 107879469

IUPAC5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
SMILESCC1CN(Cc2ccc(F)c(C(N)=S)c2)CC1N(C)C
InChIInChI=1S/C15H22FN3S/c1-10-7-19(9-14(10)18(2)3)8-11-4-5-13(16)12(6-11)15(17)20/h4-6,10,14H,7-9H2,1-3H3,(H2,17,20)
InChIKeyHGOJDTBAUGTLFQ-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.84
Rot. Bonds4

About 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide

5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879469) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879469
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
SMILESCC1CN(Cc2ccc(F)c(C(N)=S)c2)CC1N(C)C
InChIInChI=1S/C15H22FN3S/c1-10-7-19(9-14(10)18(2)3)8-11-4-5-13(16)12(6-11)15(17)20/h4-6,10,14H,7-9H2,1-3H3,(H2,17,20)
InChIKeyHGOJDTBAUGTLFQ-UHFFFAOYSA-N
XLogP1.84
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
CID 81465493
2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 114012047
2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol
CID 81459680
2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879532
2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide
CID 107879493
2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 107879438
2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 107879202
2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
CID 107879410
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide (CID 107879469) is 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide is CC1CN(Cc2ccc(F)c(C(N)=S)c2)CC1N(C)C.
What is the InChIKey of 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is HGOJDTBAUGTLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-10-7-19(9-14(10)18(2)3)8-11-4-5-13(16)12(6-11)15(17)20/h4-6,10,14H,7-9H2,1-3H3,(H2,17,20).
What are the key properties of 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide?
5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 295.43 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).