1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea

C20H22N4O3S — CID 4650752

IUPAC1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)n(C(C)C)c3ccccc23)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-12(2)24-15-8-6-5-7-14(15)18(19(24)25)22-23-20(28)21-13-9-10-16(26-3)17(11-13)27-4/h5-12,25H,1-4H3,(H,21,28)/b23-22+
InChIKeyCXNJDGQXVRAKFL-GHVJWSGMSA-N
MW398.49 g/mol
LogP5.43
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea

1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea (PubChem CID 4650752) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea
PubChem CID4650752
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)n(C(C)C)c3ccccc23)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-12(2)24-15-8-6-5-7-14(15)18(19(24)25)22-23-20(28)21-13-9-10-16(26-3)17(11-13)27-4/h5-12,25H,1-4H3,(H,21,28)/b23-22+
InChIKeyCXNJDGQXVRAKFL-GHVJWSGMSA-N
XLogP5.43
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea
CID 135763311
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea
CID 3947089
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137215388
3-[[2,6-dichloro-4-(trifluoromethyl)phenyl]diazenyl]-1-propan-2-ylindol-2-ol
CID 3406279
1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea
CID 4249797
1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea
CID 2341281
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 173009127
N,N'-bis[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)imino]pentanediamide
CID 4505123
1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea
CID 156828499
1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3358595

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea (CID 4650752) is 1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea is COc1ccc(NC(=S)/N=N/c2c(O)n(C(C)C)c3ccccc23)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea?
The InChIKey is CXNJDGQXVRAKFL-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12(2)24-15-8-6-5-7-14(15)18(19(24)25)22-23-20(28)21-13-9-10-16(26-3)17(11-13)27-4/h5-12,25H,1-4H3,(H,21,28)/b23-22+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea?
1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea has a molecular weight of 398.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea is sourced from PubChem (CID 4650752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).