1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

C17H16N4OS — CID 4311007

IUPAC1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESCc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1C
InChIInChI=1S/C17H16N4OS/c1-10-6-5-9-13(11(10)2)19-17(23)21-20-15-12-7-3-4-8-14(12)18-16(15)22/h3-9,18,22H,1-2H3,(H,19,23)/b21-20+
InChIKeyBWUQHZZMYJDIMM-QZQOTICOSA-N
MW324.41 g/mol
LogP4.97
Rot. Bonds2

About 1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (PubChem CID 4311007) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
PubChem CID4311007
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESCc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1C
InChIInChI=1S/C17H16N4OS/c1-10-6-5-9-13(11(10)2)19-17(23)21-20-15-12-7-3-4-8-14(12)18-16(15)22/h3-9,18,22H,1-2H3,(H,19,23)/b21-20+
InChIKeyBWUQHZZMYJDIMM-QZQOTICOSA-N
XLogP4.97
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.97
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

1-(2,4-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4269744
1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 135571902
1-(4-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 5226108
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816103
1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea
CID 135620460
1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 136754531
1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-(2-methoxyphenyl)thiourea
CID 135731272
1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea
CID 716487
1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane
CID 139083842
N-[(2-hydroxy-1H-indol-3-yl)imino]-4-methylbenzamide
CID 747707
N-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylbenzamide
CID 749780
1-(2,4-dimethylphenyl)-3-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]thiourea
CID 135730840

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (CID 4311007) is 1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is Cc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The InChIKey is BWUQHZZMYJDIMM-QZQOTICOSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-10-6-5-9-13(11(10)2)19-17(23)21-20-15-12-7-3-4-8-14(12)18-16(15)22/h3-9,18,22H,1-2H3,(H,19,23)/b21-20+.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea has a molecular weight of 324.41 g/mol, XLogP of 4.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is sourced from PubChem (CID 4311007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).