aminothiourea;1-methylindole-2,3-dione

C10H12N4O2S — CID 138706581

IUPACaminothiourea;1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccccc21.NNC(N)=S
InChIInChI=1S/C9H7NO2.CH5N3S/c1-10-7-5-3-2-4-6(7)8(11)9(10)12;2-1(5)4-3/h2-5H,1H3;3H2,(H3,2,4,5)
InChIKeyKWZKMTAXKNJSOJ-UHFFFAOYSA-N
MW252.30 g/mol
LogP-0.46
Rot. Bonds

About aminothiourea;1-methylindole-2,3-dione

aminothiourea;1-methylindole-2,3-dione (PubChem CID 138706581) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is aminothiourea;1-methylindole-2,3-dione.

Molecular Properties

Compound Nameaminothiourea;1-methylindole-2,3-dione
PubChem CID138706581
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Nameaminothiourea;1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2ccccc21.NNC(N)=S
InChIInChI=1S/C9H7NO2.CH5N3S/c1-10-7-5-3-2-4-6(7)8(11)9(10)12;2-1(5)4-3/h2-5H,1H3;3H2,(H3,2,4,5)
InChIKeyKWZKMTAXKNJSOJ-UHFFFAOYSA-N
XLogP-0.46
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-ethylidene-1-methylindol-2-one
CID 85157103
(3E)-1-methyl-3-propylideneindol-2-one
CID 58101344
1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea
CID 6285963
methyl (2E)-2-(1-methyl-2-oxoindol-3-ylidene)acetate
CID 11367934
2-(1-methyl-2-oxoindol-3-ylidene)acetyl chloride
CID 164576931
1-methylsulfonylindole-2,3-dione
CID 71140923
(3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one
CID 139193133
2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid
CID 24820778
6-(3-hydroxyprop-2-enylidene)-11-methylbenzo[b][1]benzazepin-5-one
CID 173468506
(3Z)-1-methyl-3-[(4-methylpiperazin-1-yl)methylidene]indol-2-one
CID 113217895
3-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylidene]-1-methylquinoline-2,4-dione
CID 136611843
3-methoxyimino-1-methylindol-2-one
CID 2729193

Frequently Asked Questions

What is the IUPAC name of aminothiourea;1-methylindole-2,3-dione?
The IUPAC name of aminothiourea;1-methylindole-2,3-dione (CID 138706581) is aminothiourea;1-methylindole-2,3-dione.
What is the SMILES notation for aminothiourea;1-methylindole-2,3-dione?
The canonical SMILES for aminothiourea;1-methylindole-2,3-dione is CN1C(=O)C(=O)c2ccccc21.NNC(N)=S.
What is the InChIKey of aminothiourea;1-methylindole-2,3-dione?
The InChIKey is KWZKMTAXKNJSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.CH5N3S/c1-10-7-5-3-2-4-6(7)8(11)9(10)12;2-1(5)4-3/h2-5H,1H3;3H2,(H3,2,4,5).
What are the key properties of aminothiourea;1-methylindole-2,3-dione?
aminothiourea;1-methylindole-2,3-dione has a molecular weight of 252.30 g/mol, XLogP of -0.46, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminothiourea;1-methylindole-2,3-dione is sourced from PubChem (CID 138706581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).