methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate

C10H13N3O2S — CID 170896524

IUPACmethyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate
SMILESCS/C(N)=N/N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C10H13N3O2S/c1-16-10(11)12-13-8(14)6-4-2-3-5-7(6)9(13)15/h2-3,6-7H,4-5H2,1H3,(H2,11,12)
InChIKeyFOOCMVDAEQMXRW-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.53
Rot. Bonds1

About methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate

methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate (PubChem CID 170896524) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate
PubChem CID170896524
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Namemethyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate
SMILESCS/C(N)=N/N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C10H13N3O2S/c1-16-10(11)12-13-8(14)6-4-2-3-5-7(6)9(13)15/h2-3,6-7H,4-5H2,1H3,(H2,11,12)
InChIKeyFOOCMVDAEQMXRW-UHFFFAOYSA-N
XLogP0.53
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23628680
2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 154283995
(1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 94036979
(3aS,7aR)-2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 106246353
(3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 96667747
2-(2-aminocyclopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 61351582
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-methylbutanoic acid
CID 104962858
2-ethenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14094558
2-(3-hydroxy-2,2-dimethylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 113294587
(3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 107861673

Frequently Asked Questions

What is the IUPAC name of methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate?
The IUPAC name of methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate (CID 170896524) is methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate.
What is the SMILES notation for methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate?
The canonical SMILES for methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate is CS/C(N)=N/N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate?
The InChIKey is FOOCMVDAEQMXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-16-10(11)12-13-8(14)6-4-2-3-5-7(6)9(13)15/h2-3,6-7H,4-5H2,1H3,(H2,11,12).
What are the key properties of methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate?
methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate has a molecular weight of 239.30 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)carbamimidothioate is sourced from PubChem (CID 170896524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).