[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

C13H17N5OS — CID 83082277

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C13H17N5OS/c1-8-6-9-4-2-3-5-10(9)18(8)11(19)7-20-13(16)17-12(14)15/h2-5,8H,6-7H2,1H3,(H5,14,15,16,17)
InChIKeyNPANXIWQJKAVOB-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.91
Rot. Bonds2

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082277) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082277
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C13H17N5OS/c1-8-6-9-4-2-3-5-10(9)18(8)11(19)7-20-13(16)17-12(14)15/h2-5,8H,6-7H2,1H3,(H5,14,15,16,17)
InChIKeyNPANXIWQJKAVOB-UHFFFAOYSA-N
XLogP0.91
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride
CID 71669841
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
4-amino-3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 103154159
2-(4-aminophenoxy)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 61027527
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
3-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 64685929
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid
CID 93299689
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 112759379
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7485166
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone
CID 5149446

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83082277) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(=O)N1c2ccccc2CC1C.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is NPANXIWQJKAVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-8-6-9-4-2-3-5-10(9)18(8)11(19)7-20-13(16)17-12(14)15/h2-5,8H,6-7H2,1H3,(H5,14,15,16,17).
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 291.38 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).