1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea

C12H14N4OS — CID 3421714

IUPAC1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea
SMILESCNC(=S)N(C)N=C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C12H14N4OS/c1-13-12(18)16(3)14-10-8-6-4-5-7-9(8)15(2)11(10)17/h4-7H,1-3H3,(H,13,18)
InChIKeyQPKMXUBQULLSRK-UHFFFAOYSA-N
MW262.34 g/mol
LogP0.80
Rot. Bonds1

About 1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea

1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea (PubChem CID 3421714) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea.

Molecular Properties

Compound Name1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea
PubChem CID3421714
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea
SMILESCNC(=S)N(C)N=C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C12H14N4OS/c1-13-12(18)16(3)14-10-8-6-4-5-7-9(8)15(2)11(10)17/h4-7H,1-3H3,(H,13,18)
InChIKeyQPKMXUBQULLSRK-UHFFFAOYSA-N
XLogP0.80
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
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

(2E)-2-[1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-N,1-dimethylhydrazinecarbothioamide
CID 6859846
2-Indolinone, 3-(methylimino)-
CID 135522218
N-[2-(2,4-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)phenyl]-2,2,2-trifluoroacetamide
CID 360750
Cjjzzmpqhnllip-ukthltgxsa-
CID 12539149
5-ethyl-1H-indole-2,3-dione 3-(N,N'-dimethylthiosemicarbazone)
CID 135446721
3-[(3-amino-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]-1,3-dihydro-2H-indol-2-one
CID 135512387
Methanehydrazonamide, N'-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-N,N-dimethyl-
CID 135848703
Acetamide, N-(2-(2,4-bis((ethenylamino)thioxomethyl)-2,3,4,5-tetrahydro-5-oxo-3-thioxo-1,2,4-triazin-6-yl)phenyl)-2,2,2-trifluoro-
CID 3000332
N-[2-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)phenyl]acetamide
CID 2894505
(3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-methylindol-2-one
CID 5974792
(3Z)-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1-(2-methylpropyl)indol-2-one
CID 6047997
3-[(2-oxo-1H-benzo[d]azolidin-3-ylidene)azamethyl]-1,3-diazolidine-2,4-dione
CID 135956380

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea?
The IUPAC name of 1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea (CID 3421714) is 1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea.
What is the SMILES notation for 1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea?
The canonical SMILES for 1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea is CNC(=S)N(C)N=C1C(=O)N(C)c2ccccc21.
What is the InChIKey of 1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea?
The InChIKey is QPKMXUBQULLSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-13-12(18)16(3)14-10-8-6-4-5-7-9(8)15(2)11(10)17/h4-7H,1-3H3,(H,13,18).
What are the key properties of 1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea?
1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea has a molecular weight of 262.34 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[(1-methyl-2-oxoindol-3-ylidene)amino]thiourea is sourced from PubChem (CID 3421714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).