1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea

C15H12N4OS — CID 716487

IUPAC1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea
SMILESOc1[nH]c2ccccc2c1NC(=S)/N=N/c1ccccc1
InChIInChI=1S/C15H12N4OS/c20-14-13(11-8-4-5-9-12(11)16-14)17-15(21)19-18-10-6-2-1-3-7-10/h1-9,16,20H,(H,17,21)/b19-18+
InChIKeyNXHAENIRAPZKED-VHEBQXMUSA-N
MW296.36 g/mol
LogP4.35
Rot. Bonds2

About 1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea

1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea (PubChem CID 716487) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea.

Molecular Properties

Compound Name1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea
PubChem CID716487
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea
SMILESOc1[nH]c2ccccc2c1NC(=S)/N=N/c1ccccc1
InChIInChI=1S/C15H12N4OS/c20-14-13(11-8-4-5-9-12(11)16-14)17-15(21)19-18-10-6-2-1-3-7-10/h1-9,16,20H,(H,17,21)/b19-18+
InChIKeyNXHAENIRAPZKED-VHEBQXMUSA-N
XLogP4.35
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.35
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

N-(2-hydroxy-1H-indol-3-yl)acetamide
CID 3244306
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide
CID 135801219
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
(2-hydroxy-1H-indol-3-yl)iminothiourea
CID 690109
(3E)-1-benzyl-3-[(3-hydroxy-1H-indol-2-yl)imino]thiourea
CID 135722668
1-[(2-hydroxy-1H-indol-3-yl)amino]-3-propa-1,2-dienylthiourea
CID 91527132
3-[(4-fluorophenyl)diazenyl]-1H-indol-2-ol
CID 5159433
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816103
1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane
CID 139083842

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea?
The IUPAC name of 1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea (CID 716487) is 1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea.
What is the SMILES notation for 1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea?
The canonical SMILES for 1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea is Oc1[nH]c2ccccc2c1NC(=S)/N=N/c1ccccc1.
What is the InChIKey of 1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea?
The InChIKey is NXHAENIRAPZKED-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H12N4OS/c20-14-13(11-8-4-5-9-12(11)16-14)17-15(21)19-18-10-6-2-1-3-7-10/h1-9,16,20H,(H,17,21)/b19-18+.
What are the key properties of 1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea?
1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea has a molecular weight of 296.36 g/mol, XLogP of 4.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea is sourced from PubChem (CID 716487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).