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

C13H16N4OS — CID 6285963

IUPAC1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea
SMILESCN(C)C(=S)N(C)/N=C1/C(=O)N(C)c2ccccc21
InChIInChI=1S/C13H16N4OS/c1-15(2)13(19)17(4)14-11-9-7-5-6-8-10(9)16(3)12(11)18/h5-8H,1-4H3/b14-11+
InChIKeyVSDRBAGIKBACNR-SDNWHVSQSA-N
MW276.37 g/mol
LogP1.15
Rot. Bonds1

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

1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea (PubChem CID 6285963) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea.

Molecular Properties

Compound Name1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea
PubChem CID6285963
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea
SMILESCN(C)C(=S)N(C)/N=C1/C(=O)N(C)c2ccccc21
InChIInChI=1S/C13H16N4OS/c1-15(2)13(19)17(4)14-11-9-7-5-6-8-10(9)16(3)12(11)18/h5-8H,1-4H3/b14-11+
InChIKeyVSDRBAGIKBACNR-SDNWHVSQSA-N
XLogP1.15
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.15
H-Bond Donors ≤ 50
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-Methyl-3-[(methylphenylamino)azamethylene]benzo[d]azolin-2-one
CID 5331878
3-(Diphenylhydrazinylidene)-1-methylindol-2-one
CID 360689
1-methyl-3-[(4-methylphenyl)imino]-1,3-dihydro-2H-indol-2-one
CID 2816035
N-[2-(2,4-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)phenyl]-2,2,2-trifluoroacetamide
CID 360750
(3Z)-1-acetyl-3-[methyl(phenyl)hydrazinylidene]indol-2-one
CID 9625571
3-[(Dimethylamino)azamethylene]-1-[(4-phenylpiperazinyl)methyl]benzo[d]azolidi n-2-one
CID 17370151
Cjjzzmpqhnllip-ukthltgxsa-
CID 12539149
(e)-1-Methyl-3-(phenylimino)indolin-2-one
CID 11218587
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
1-methyl-1H-indole-2,3-dione 3-[benzyl(phenyl)hydrazone]
CID 9592966

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea?
The IUPAC name of 1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea (CID 6285963) is 1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea.
What is the SMILES notation for 1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea?
The canonical SMILES for 1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea is CN(C)C(=S)N(C)/N=C1/C(=O)N(C)c2ccccc21.
What is the InChIKey of 1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea?
The InChIKey is VSDRBAGIKBACNR-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-15(2)13(19)17(4)14-11-9-7-5-6-8-10(9)16(3)12(11)18/h5-8H,1-4H3/b14-11+.
What are the key properties of 1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea?
1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea has a molecular weight of 276.37 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-[(E)-(1-methyl-2-oxoindol-3-ylidene)amino]thiourea is sourced from PubChem (CID 6285963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).