[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride

C12H16ClN3OS — CID 71669841

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C12H15N3OS.ClH/c1-8-6-9-4-2-3-5-10(9)15(8)11(16)7-17-12(13)14;/h2-5,8H,6-7H2,1H3,(H3,13,14);1H
InChIKeyMVJWEBXLPJHYLK-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.01
Rot. Bonds2

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride (PubChem CID 71669841) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride
PubChem CID71669841
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C12H15N3OS.ClH/c1-8-6-9-4-2-3-5-10(9)15(8)11(16)7-17-12(13)14;/h2-5,8H,6-7H2,1H3,(H3,13,14);1H
InChIKeyMVJWEBXLPJHYLK-UHFFFAOYSA-N
XLogP2.01
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082277
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
2-(4-aminophenoxy)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 61027527
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
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
4-amino-3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 103154159
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone
CID 5149446
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2335734
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride (CID 71669841) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCC(=O)N1c2ccccc2CC1C.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride?
The InChIKey is MVJWEBXLPJHYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS.ClH/c1-8-6-9-4-2-3-5-10(9)15(8)11(16)7-17-12(13)14;/h2-5,8H,6-7H2,1H3,(H3,13,14);1H.
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride has a molecular weight of 285.80 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 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] carbamimidothioate;hydrochloride is sourced from PubChem (CID 71669841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).