2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide

C15H15FN2O2S — CID 114513568

IUPAC2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C15H15FN2O2S/c16-9-5-4-8(12(6-9)13(17)21)7-18-14(19)10-2-1-3-11(10)15(18)20/h4-6,10-11H,1-3,7H2,(H2,17,21)
InChIKeyRBLZWWUTIKSSLH-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.75
Rot. Bonds3

About 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide

2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide (PubChem CID 114513568) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide
PubChem CID114513568
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1CN1C(=O)C2CCCC2C1=O
InChIInChI=1S/C15H15FN2O2S/c16-9-5-4-8(12(6-9)13(17)21)7-18-14(19)10-2-1-3-11(10)15(18)20/h4-6,10-11H,1-3,7H2,(H2,17,21)
InChIKeyRBLZWWUTIKSSLH-UHFFFAOYSA-N
XLogP1.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(2-oxoazepan-1-yl)methyl]benzenecarbothioamide
CID 63293154
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
5-fluoro-2-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzenecarbothioamide
CID 63293157
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628
5-fluoro-2-(morpholin-4-ylmethyl)benzenecarbothioamide
CID 63292624
5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
CID 80580878
5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 63293158
2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide
CID 63290600
2-[(2-hydroxyphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114332832
2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63602887
2-[[cyclopropyl(methyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 63292626
2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512373

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide (CID 114513568) is 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1CN1C(=O)C2CCCC2C1=O.
What is the InChIKey of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is RBLZWWUTIKSSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c16-9-5-4-8(12(6-9)13(17)21)7-18-14(19)10-2-1-3-11(10)15(18)20/h4-6,10-11H,1-3,7H2,(H2,17,21).
What are the key properties of 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide?
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 306.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 114513568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).