2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide

C14H16FN3OS — CID 103196005

IUPAC2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC3C(=O)NCC32)cc1F
InChIInChI=1S/C14H16FN3OS/c15-11-6-8(3-4-9(11)13(16)20)18-5-1-2-10-12(18)7-17-14(10)19/h3-4,6,10,12H,1-2,5,7H2,(H2,16,20)(H,17,19)
InChIKeyPTYQPIDNAPFYSH-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.17
Rot. Bonds2

About 2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide

2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide (PubChem CID 103196005) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
PubChem CID103196005
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC3C(=O)NCC32)cc1F
InChIInChI=1S/C14H16FN3OS/c15-11-6-8(3-4-9(11)13(16)20)18-5-1-2-10-12(18)7-17-14(10)19/h3-4,6,10,12H,1-2,5,7H2,(H2,16,20)(H,17,19)
InChIKeyPTYQPIDNAPFYSH-UHFFFAOYSA-N
XLogP1.17
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196045
1-(4-acetyl-3-aminophenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194527
2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide
CID 103196010
1-(4-acetyl-3-hydroxyphenyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196323
4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194545
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-fluorobenzenecarbothioamide
CID 115368180
3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide
CID 103196049
4-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzoic acid
CID 103196554
1-[4-(1-aminoethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196462
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide
CID 115368282
2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 113295932
2-bromo-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 107276822

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide (CID 103196005) is 2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCCC3C(=O)NCC32)cc1F.
What is the InChIKey of 2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide?
The InChIKey is PTYQPIDNAPFYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c15-11-6-8(3-4-9(11)13(16)20)18-5-1-2-10-12(18)7-17-14(10)19/h3-4,6,10,12H,1-2,5,7H2,(H2,16,20)(H,17,19).
What are the key properties of 2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide?
2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide has a molecular weight of 293.37 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 103196005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).