1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea

C21H24N4OS — CID 140887127

IUPAC1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea
SMILESCCCCCCN1C(=O)C(=NN(C(N)=S)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H24N4OS/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(20(24)26)23-25(21(22)27)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H2,22,27)
InChIKeyBNPVDAYQZGWRGH-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.07
Rot. Bonds7

About 1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea

1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea (PubChem CID 140887127) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea.

Molecular Properties

Compound Name1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea
PubChem CID140887127
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea
SMILESCCCCCCN1C(=O)C(=NN(C(N)=S)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H24N4OS/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(20(24)26)23-25(21(22)27)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H2,22,27)
InChIKeyBNPVDAYQZGWRGH-UHFFFAOYSA-N
XLogP4.07
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
1-Methyl-3-[(methylphenylamino)azamethylene]benzo[d]azolin-2-one
CID 5331878
3-(Diphenylhydrazinylidene)-1-methylindol-2-one
CID 360689
3-[benzyl(phenyl)hydrazinylidene]-1H-indol-2-one
CID 135399193
(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
5-ethyl-1H-indole-2,3-dione 3-(N,N'-dimethylthiosemicarbazone)
CID 135446721
1-methyl-1H-indole-2,3-dione 3-[benzyl(phenyl)hydrazone]
CID 9592966
1-Methyl-3-piperidin-1-yliminoindol-2-one
CID 23987599
1-Benzyl-3-piperidin-1-yliminoindol-2-one
CID 145967241
(3Z)-3-(diphenylhydrazono)-1-methyl-indolin-2-one
CID 5387378

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea?
The IUPAC name of 1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea (CID 140887127) is 1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea.
What is the SMILES notation for 1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea?
The canonical SMILES for 1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea is CCCCCCN1C(=O)C(=NN(C(N)=S)c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea?
The InChIKey is BNPVDAYQZGWRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-2-3-4-10-15-24-18-14-9-8-13-17(18)19(20(24)26)23-25(21(22)27)16-11-6-5-7-12-16/h5-9,11-14H,2-4,10,15H2,1H3,(H2,22,27).
What are the key properties of 1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea?
1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea has a molecular weight of 380.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hexyl-2-oxoindol-3-ylidene)amino]-1-phenylthiourea is sourced from PubChem (CID 140887127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).