1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea

C10H10N4OS — CID 823528

IUPAC1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea
SMILESCNC(=S)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C10H10N4OS/c1-11-10(16)14-13-8-6-4-2-3-5-7(6)12-9(8)15/h2-5,12,15H,1H3,(H,11,16)/b14-13+
InChIKeyLFMQSJKXWOAPPJ-BUHFOSPRSA-N
MW234.28 g/mol
LogP2.46
Rot. Bonds1

About 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea

1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea (PubChem CID 823528) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea
PubChem CID823528
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea
SMILESCNC(=S)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C10H10N4OS/c1-11-10(16)14-13-8-6-4-2-3-5-7(6)12-9(8)15/h2-5,12,15H,1H3,(H,11,16)/b14-13+
InChIKeyLFMQSJKXWOAPPJ-BUHFOSPRSA-N
XLogP2.46
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.46
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 17
CID 135434964
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
Isatin 3-hydrazone
CID 16906
Isatin-3-oxime
CID 69084
2(4-Benzyl-1-piperazinyl)N'-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetohydrazide
CID 1034069
1-Ethyl-3-hydrazono-1,3-dihydro-indol-2-one
CID 2386107
2-[(2-Oxoindol-3-yl)amino]guanidine
CID 249068

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea?
The IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea (CID 823528) is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea.
What is the SMILES notation for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea?
The canonical SMILES for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea is CNC(=S)/N=N/c1c(O)[nH]c2ccccc12.
What is the InChIKey of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea?
The InChIKey is LFMQSJKXWOAPPJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C10H10N4OS/c1-11-10(16)14-13-8-6-4-2-3-5-7(6)12-9(8)15/h2-5,12,15H,1H3,(H,11,16)/b14-13+.
What are the key properties of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea?
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-methylthiourea has a molecular weight of 234.28 g/mol, XLogP of 2.46, 1 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-methylthiourea is sourced from PubChem (CID 823528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).