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

C14H20FN3S — CID 115368282

IUPAC4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide
SMILESCN(C)CC1CCCN1c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C14H20FN3S/c1-17(2)9-11-4-3-7-18(11)10-5-6-12(14(16)19)13(15)8-10/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,16,19)
InChIKeyXRDNMPZBXSSBAB-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.99
Rot. Bonds4

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

4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide (PubChem CID 115368282) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide
PubChem CID115368282
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide
SMILESCN(C)CC1CCCN1c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C14H20FN3S/c1-17(2)9-11-4-3-7-18(11)10-5-6-12(14(16)19)13(15)8-10/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,16,19)
InChIKeyXRDNMPZBXSSBAB-UHFFFAOYSA-N
XLogP1.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.99
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

2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide
CID 107535065
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 107278710
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide
CID 64764316
4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
CID 81275990
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 76975800
2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196005
2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide
CID 62946953
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 102822897
4-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylbenzamide
CID 113284599
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide
CID 115368180
2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 113295802
[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorophenyl]methanol
CID 62887739

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide (CID 115368282) is 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide is CN(C)CC1CCCN1c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide?
The InChIKey is XRDNMPZBXSSBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-17(2)9-11-4-3-7-18(11)10-5-6-12(14(16)19)13(15)8-10/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,16,19).
What are the key properties of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide?
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide has a molecular weight of 281.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115368282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).