1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea

C20H22N4OS — CID 4154631

IUPAC1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
SMILESCCCn1c(O)c(/N=N/C(=S)Nc2ccc(C)cc2C)c2ccccc21
InChIInChI=1S/C20H22N4OS/c1-4-11-24-17-8-6-5-7-15(17)18(19(24)25)22-23-20(26)21-16-10-9-13(2)12-14(16)3/h5-10,12,25H,4,11H2,1-3H3,(H,21,26)/b23-22+
InChIKeyUMSPGYNBQPCRDG-GHVJWSGMSA-N
MW366.49 g/mol
LogP5.85
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea

1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea (PubChem CID 4154631) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
PubChem CID4154631
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
SMILESCCCn1c(O)c(/N=N/C(=S)Nc2ccc(C)cc2C)c2ccccc21
InChIInChI=1S/C20H22N4OS/c1-4-11-24-17-8-6-5-7-15(17)18(19(24)25)22-23-20(26)21-16-10-9-13(2)12-14(16)3/h5-10,12,25H,4,11H2,1-3H3,(H,21,26)/b23-22+
InChIKeyUMSPGYNBQPCRDG-GHVJWSGMSA-N
XLogP5.85
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methisazone
CID 667492
1-Methyl-3-(phenyl-hydrazono)-1,3-dihydro-indol-2-one
CID 2767481
Hydrazinecarbothioamide, 2-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-
CID 690109
1-Ethyl-3-hydrazono-1,3-dihydro-indol-2-one
CID 2386107
(3Z)-3-[(2-hydroxyphenyl)hydrazinylidene]-1-prop-2-enylindol-2-one
CID 135857069
2-(3-Hydrazono-2-oxo-2,3-dihydro-indol-1-yl)-N-phenyl-acetamide
CID 678592
1-(3-Hydroxyphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea
CID 747582
(E)-N'-(1-methyl-2-oxoindolin-3-ylidene)-2-(p-tolylamino)acetohydrazide
CID 773026
ethyl (3Z)-3-(2-carbamothioylhydrazinylidene)-5-methyl-2-oxo-2,3-dihydro-1H-indole-1-carboxylate
CID 914723
1-[(5,7-Dimethyl-2-oxoindol-3-yl)amino]-3-(2-methoxyethyl)thiourea
CID 2414846
5-Fluoro-3-[2-(4-methylphenyl)hydrazinyl]indol-2-one
CID 2741159
5-Methyl-3-[2-(2-methylphenyl)hydrazinyl]indol-2-one
CID 3091340

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea (CID 4154631) is 1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea is CCCn1c(O)c(/N=N/C(=S)Nc2ccc(C)cc2C)c2ccccc21.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea?
The InChIKey is UMSPGYNBQPCRDG-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-4-11-24-17-8-6-5-7-15(17)18(19(24)25)22-23-20(26)21-16-10-9-13(2)12-14(16)3/h5-10,12,25H,4,11H2,1-3H3,(H,21,26)/b23-22+.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea?
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea has a molecular weight of 366.49 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea is sourced from PubChem (CID 4154631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).