1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea

C19H20N4OS — CID 135620460

IUPAC1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1cccc2c(/N=N/C(=S)Nc3ccc(C(C)C)cc3)c(O)[nH]c12
InChIInChI=1S/C19H20N4OS/c1-11(2)13-7-9-14(10-8-13)20-19(25)23-22-17-15-6-4-5-12(3)16(15)21-18(17)24/h4-11,21,24H,1-3H3,(H,20,25)/b23-22+
InChIKeyVCHLGWIDWRXOSS-GHVJWSGMSA-N
MW352.46 g/mol
LogP5.79
Rot. Bonds3

About 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea

1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 135620460) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID135620460
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1cccc2c(/N=N/C(=S)Nc3ccc(C(C)C)cc3)c(O)[nH]c12
InChIInChI=1S/C19H20N4OS/c1-11(2)13-7-9-14(10-8-13)20-19(25)23-22-17-15-6-4-5-12(3)16(15)21-18(17)24/h4-11,21,24H,1-3H3,(H,20,25)/b23-22+
InChIKeyVCHLGWIDWRXOSS-GHVJWSGMSA-N
XLogP5.79
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(2-hydroxy-7-methyl-1H-indol-3-yl)iminourea
CID 788841
N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(4-methylanilino)acetamide
CID 135730971
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 5226108
ethyl N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]carbamate
CID 2692659
3-[(3,5-dichlorophenyl)diazenyl]-7-methyl-1H-indol-2-ol
CID 136867574
N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide
CID 135801219
3-[(3-chlorophenyl)diazenyl]-7-methyl-1H-indol-2-ol
CID 135730473
1-(2,4-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4269744
3-[(5-chloro-2-methylphenyl)diazenyl]-7-methyl-1H-indol-2-ol
CID 136867576
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 699953
N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-(3-methoxyanilino)acetamide
CID 135725912

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea (CID 135620460) is 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea is Cc1cccc2c(/N=N/C(=S)Nc3ccc(C(C)C)cc3)c(O)[nH]c12.
What is the InChIKey of 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is VCHLGWIDWRXOSS-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-11(2)13-7-9-14(10-8-13)20-19(25)23-22-17-15-6-4-5-12(3)16(15)21-18(17)24/h4-11,21,24H,1-3H3,(H,20,25)/b23-22+.
What are the key properties of 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea?
1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 352.46 g/mol, XLogP of 5.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 135620460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).