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

C15H22FN3OS — CID 66054817

IUPAC2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
SMILESCN(C)CC1CC(O)CN1Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H22FN3OS/c1-18(2)8-12-6-13(20)9-19(12)7-10-3-4-11(16)5-14(10)15(17)21/h3-5,12-13,20H,6-9H2,1-2H3,(H2,17,21)
InChIKeyPNEMFTZDAMPMGB-UHFFFAOYSA-N
MW311.43 g/mol
LogP0.96
Rot. Bonds5

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

2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide (PubChem CID 66054817) has the molecular formula C15H22FN3OS and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
PubChem CID66054817
Molecular FormulaC15H22FN3OS
Molecular Weight311.43 g/mol
Exact Mass311.15
IUPAC Name2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
SMILESCN(C)CC1CC(O)CN1Cc1ccc(F)cc1C(N)=S
InChIInChI=1S/C15H22FN3OS/c1-18(2)8-12-6-13(20)9-19(12)7-10-3-4-11(16)5-14(10)15(17)21/h3-5,12-13,20H,6-9H2,1-2H3,(H2,17,21)
InChIKeyPNEMFTZDAMPMGB-UHFFFAOYSA-N
XLogP0.96
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(dimethylamino)methyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-3-ol
CID 66051669
3-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-4-fluorobenzamide
CID 66051302
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-4-fluorobenzenecarbothioamide
CID 64764316
1-[(5-bromo-2-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66051648
3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 102669705
1-[(3-amino-5-fluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 112646208
1-[(3,4-difluorophenyl)methyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 82930921
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide
CID 81465493
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 66053923
3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 102667960
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide
CID 66055813

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide (CID 66054817) is 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide is CN(C)CC1CC(O)CN1Cc1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is PNEMFTZDAMPMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3OS/c1-18(2)8-12-6-13(20)9-19(12)7-10-3-4-11(16)5-14(10)15(17)21/h3-5,12-13,20H,6-9H2,1-2H3,(H2,17,21).
What are the key properties of 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide?
2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 311.43 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 66054817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).