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

C15H22FN3S — CID 81465493

IUPAC2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
SMILESCC1CN(Cc2ccc(F)cc2C(N)=S)CC1N(C)C
InChIInChI=1S/C15H22FN3S/c1-10-7-19(9-14(10)18(2)3)8-11-4-5-12(16)6-13(11)15(17)20/h4-6,10,14H,7-9H2,1-3H3,(H2,17,20)
InChIKeyDMUNMHAFWRLUAK-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.84
Rot. Bonds4

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

2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide (PubChem CID 81465493) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
PubChem CID81465493
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
SMILESCC1CN(Cc2ccc(F)cc2C(N)=S)CC1N(C)C
InChIInChI=1S/C15H22FN3S/c1-10-7-19(9-14(10)18(2)3)8-11-4-5-12(16)6-13(11)15(17)20/h4-6,10,14H,7-9H2,1-3H3,(H2,17,20)
InChIKeyDMUNMHAFWRLUAK-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879469
5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
CID 63292624
2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
CID 66054817
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626
1-[(2-amino-4-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81463915
5-fluoro-2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 81203589
1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464661
1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908869
3-bromo-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]benzohydrazide
CID 102774742
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994220
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 107348386
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide (CID 81465493) is 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide is CC1CN(Cc2ccc(F)cc2C(N)=S)CC1N(C)C.
What is the InChIKey of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is DMUNMHAFWRLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-10-7-19(9-14(10)18(2)3)8-11-4-5-12(16)6-13(11)15(17)20/h4-6,10,14H,7-9H2,1-3H3,(H2,17,20).
What are the key properties of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide?
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-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 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 81465493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).