1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea

C16H14N4OS — CID 707890

IUPAC1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C16H14N4OS/c1-10-6-8-11(9-7-10)17-16(22)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,22)/b20-19+
InChIKeyRBMZNGCBFOXSBC-FMQUCBEESA-N
MW310.38 g/mol
LogP4.66
Rot. Bonds2

About 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea

1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea (PubChem CID 707890) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea
PubChem CID707890
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C16H14N4OS/c1-10-6-8-11(9-7-10)17-16(22)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,22)/b20-19+
InChIKeyRBMZNGCBFOXSBC-FMQUCBEESA-N
XLogP4.66
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.66
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-(4-Methoxyphenyl)-3-[(2-oxo-3-indolyl)amino]thiourea
CID 947057
Methisazone
CID 667492
1-Methyl-3-(phenyl-hydrazono)-1,3-dihydro-indol-2-one
CID 2767481
3-(Phenyl-hydrazono)-1,3-dihydro-indol-2-one
CID 272989
Oxindole-Based Inhibitor 29
CID 135409809
Oxindole-Based Inhibitor 17
CID 135434964
Oxindole-Based Inhibitor 26
CID 135434967
Oxindole-Based Inhibitor 41
CID 135434978
Oxindole-Based Inhibitor 42
CID 135434979
Oxindole-Based Inhibitor 65
CID 135434993
Hydrazinecarbothioamide, 2-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-
CID 690109
(3Z)-5-Methyl-1H-indole-2,3-dione 3-oxime
CID 583072

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea (CID 707890) is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea?
The InChIKey is RBMZNGCBFOXSBC-FMQUCBEESA-N. The full InChI is InChI=1S/C16H14N4OS/c1-10-6-8-11(9-7-10)17-16(22)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,22)/b20-19+.
What are the key properties of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea?
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methylphenyl)thiourea has a molecular weight of 310.38 g/mol, XLogP of 4.66, 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)imino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 707890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).