(2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea

C9H7IN4OS — CID 843629

IUPAC(2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea
SMILESNC(=S)/N=N/c1c(O)[nH]c2ccc(I)cc12
InChIInChI=1S/C9H7IN4OS/c10-4-1-2-6-5(3-4)7(8(15)12-6)13-14-9(11)16/h1-3,12,15H,(H2,11,16)/b14-13+
InChIKeyHCLAUXCJQUNKKP-BUHFOSPRSA-N
MW346.15 g/mol
LogP2.81
Rot. Bonds1

About (2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea

(2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea (PubChem CID 843629) has the molecular formula C9H7IN4OS and a molecular weight of 346.15 g/mol. Its IUPAC name is (2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea.

Molecular Properties

Compound Name(2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea
PubChem CID843629
Molecular FormulaC9H7IN4OS
Molecular Weight346.15 g/mol
Exact Mass345.94
IUPAC Name(2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea
SMILESNC(=S)/N=N/c1c(O)[nH]c2ccc(I)cc12
InChIInChI=1S/C9H7IN4OS/c10-4-1-2-6-5(3-4)7(8(15)12-6)13-14-9(11)16/h1-3,12,15H,(H2,11,16)/b14-13+
InChIKeyHCLAUXCJQUNKKP-BUHFOSPRSA-N
XLogP2.81
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 52.81
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': 'iodine', '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
3-(Phenyl-hydrazono)-1,3-dihydro-indol-2-one
CID 272989
Oxindole-Based Inhibitor 17
CID 135434964
Oxindole-Based Inhibitor 41
CID 135434978
Oxindole-Based Inhibitor 42
CID 135434979
Oxindole-Based Inhibitor 50
CID 135434984
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
1-Ethyl-3-hydrazono-1,3-dihydro-indol-2-one
CID 2386107

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea?
The IUPAC name of (2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea (CID 843629) is (2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea.
What is the SMILES notation for (2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea?
The canonical SMILES for (2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea is NC(=S)/N=N/c1c(O)[nH]c2ccc(I)cc12.
What is the InChIKey of (2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea?
The InChIKey is HCLAUXCJQUNKKP-BUHFOSPRSA-N. The full InChI is InChI=1S/C9H7IN4OS/c10-4-1-2-6-5(3-4)7(8(15)12-6)13-14-9(11)16/h1-3,12,15H,(H2,11,16)/b14-13+.
What are the key properties of (2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea?
(2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea has a molecular weight of 346.15 g/mol, XLogP of 2.81, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-iodo-1H-indol-3-yl)iminothiourea is sourced from PubChem (CID 843629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).