3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide

C16H22FN3S — CID 63169839

IUPAC3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC(N3CCCC3)C2)c(F)c1
InChIInChI=1S/C16H22FN3S/c17-15-9-12(16(18)21)3-4-13(15)10-19-8-5-14(11-19)20-6-1-2-7-20/h3-4,9,14H,1-2,5-8,10-11H2,(H2,18,21)
InChIKeyVRVUWCBEHMZZBB-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.13
Rot. Bonds4

About 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide

3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 63169839) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID63169839
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC Name3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC(N3CCCC3)C2)c(F)c1
InChIInChI=1S/C16H22FN3S/c17-15-9-12(16(18)21)3-4-13(15)10-19-8-5-14(11-19)20-6-1-2-7-20/h3-4,9,14H,1-2,5-8,10-11H2,(H2,18,21)
InChIKeyVRVUWCBEHMZZBB-UHFFFAOYSA-N
XLogP2.13
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.13
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

3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531304
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 64768274
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248
4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531473
[5-fluoro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 63289543
3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 54977258
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 114678673
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79932866
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667918
5-fluoro-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 63291070
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 63169839) is 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCC(N3CCCC3)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is VRVUWCBEHMZZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c17-15-9-12(16(18)21)3-4-13(15)10-19-8-5-14(11-19)20-6-1-2-7-20/h3-4,9,14H,1-2,5-8,10-11H2,(H2,18,21).
What are the key properties of 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 307.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 63169839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).