1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea

C10H10N4OS — CID 136914456

IUPAC1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea
SMILESCN(N=C1C(=O)Nc2ccccc21)C(N)=S
InChIInChI=1S/C10H10N4OS/c1-14(10(11)16)13-8-6-4-2-3-5-7(6)12-9(8)15/h2-5H,1H3,(H2,11,16)(H,12,13,15)
InChIKeyLHTYFPKVSWMLAB-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.52
Rot. Bonds1

About 1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea

1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea (PubChem CID 136914456) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea
PubChem CID136914456
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea
SMILESCN(N=C1C(=O)Nc2ccccc21)C(N)=S
InChIInChI=1S/C10H10N4OS/c1-14(10(11)16)13-8-6-4-2-3-5-7(6)12-9(8)15/h2-5H,1H3,(H2,11,16)(H,12,13,15)
InChIKeyLHTYFPKVSWMLAB-UHFFFAOYSA-N
XLogP0.52
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

1,3-dimethyl-1-[(E)-(2-oxo-1H-indol-3-ylidene)amino]thiourea
CID 136665063
[(Z)-(2-oxo-1H-indol-3-ylidene)amino] acetate
CID 136661922
3-[2-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one
CID 135406079
3-[2-cyanoethyl-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]amino]propanenitrile
CID 135747128
2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135484693
3-(4-iodophenyl)imino-1H-indol-2-one
CID 135411934
5,11-dihydrobenzo[c][1,5]benzodiazocine-6,12-dione;N,N-dimethylformamide
CID 139145821
(3E)-3-[1-(dimethylamino)ethylidene]-1H-indol-2-one
CID 22154428
3-(benzhydrylidenehydrazinylidene)-1H-indol-2-one
CID 135521199
2-[(2-oxo-1H-indol-3-ylidene)amino]butanoic acid
CID 137279422
3-(4-ethoxyphenyl)imino-1H-indol-2-one
CID 135502764
3-[(1R,2R)-2-[(2-oxo-1H-indol-3-ylidene)amino]cyclohexyl]imino-1H-indol-2-one
CID 139084077

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea?
The IUPAC name of 1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea (CID 136914456) is 1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea.
What is the SMILES notation for 1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea?
The canonical SMILES for 1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea is CN(N=C1C(=O)Nc2ccccc21)C(N)=S.
What is the InChIKey of 1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea?
The InChIKey is LHTYFPKVSWMLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c1-14(10(11)16)13-8-6-4-2-3-5-7(6)12-9(8)15/h2-5H,1H3,(H2,11,16)(H,12,13,15).
What are the key properties of 1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea?
1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea has a molecular weight of 234.28 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-oxo-1H-indol-3-ylidene)amino]thiourea is sourced from PubChem (CID 136914456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).