2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide

C15H22FN3S — CID 64764316

IUPAC2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide
SMILESCN(C)CC1CCCN1Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C15H22FN3S/c1-18(2)10-13-4-3-7-19(13)9-11-8-12(16)5-6-14(11)15(17)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H2,17,20)
InChIKeyZJYQTMUVDFKDCH-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.99
Rot. Bonds5

About 2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide

2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide (PubChem CID 64764316) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide
PubChem CID64764316
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide
SMILESCN(C)CC1CCCN1Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C15H22FN3S/c1-18(2)10-13-4-3-7-19(13)9-11-8-12(16)5-6-14(11)15(17)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H2,17,20)
InChIKeyZJYQTMUVDFKDCH-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-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

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide
CID 65320854
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide
CID 115368282
2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
CID 66054817
1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide
CID 64763390
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 76975855
2-[(2-ethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107907513
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide
CID 107535065
4-fluoro-2-[[methyl-(2-methylcyclohexyl)amino]methyl]benzenecarbothioamide
CID 64763943
(2-amino-4-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 63110422
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]aniline
CID 62885023
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-methoxyaniline
CID 107208396

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide (CID 64764316) is 2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide is CN(C)CC1CCCN1Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is ZJYQTMUVDFKDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-18(2)10-13-4-3-7-19(13)9-11-8-12(16)5-6-14(11)15(17)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H2,17,20).
What are the key properties of 2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide?
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 295.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 64764316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).