(2,4-dihydroxynaphthalen-1-yl)iminothiourea

C11H9N3O2S — CID 135693098

IUPAC(2,4-dihydroxynaphthalen-1-yl)iminothiourea
SMILESNC(=S)/N=N/c1c(O)cc(O)c2ccccc12
InChIInChI=1S/C11H9N3O2S/c12-11(17)14-13-10-7-4-2-1-3-6(7)8(15)5-9(10)16/h1-5,15-16H,(H2,12,17)/b14-13+
InChIKeyQTAMLRLFAARXBA-BUHFOSPRSA-N
MW247.28 g/mol
LogP2.58
Rot. Bonds1

About (2,4-dihydroxynaphthalen-1-yl)iminothiourea

(2,4-dihydroxynaphthalen-1-yl)iminothiourea (PubChem CID 135693098) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is (2,4-dihydroxynaphthalen-1-yl)iminothiourea.

Molecular Properties

Compound Name(2,4-dihydroxynaphthalen-1-yl)iminothiourea
PubChem CID135693098
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name(2,4-dihydroxynaphthalen-1-yl)iminothiourea
SMILESNC(=S)/N=N/c1c(O)cc(O)c2ccccc12
InChIInChI=1S/C11H9N3O2S/c12-11(17)14-13-10-7-4-2-1-3-6(7)8(15)5-9(10)16/h1-5,15-16H,(H2,12,17)/b14-13+
InChIKeyQTAMLRLFAARXBA-BUHFOSPRSA-N
XLogP2.58
TPSA91.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxynaphthalen-1-yl)iminothiourea?
The IUPAC name of (2,4-dihydroxynaphthalen-1-yl)iminothiourea (CID 135693098) is (2,4-dihydroxynaphthalen-1-yl)iminothiourea.
What is the SMILES notation for (2,4-dihydroxynaphthalen-1-yl)iminothiourea?
The canonical SMILES for (2,4-dihydroxynaphthalen-1-yl)iminothiourea is NC(=S)/N=N/c1c(O)cc(O)c2ccccc12.
What is the InChIKey of (2,4-dihydroxynaphthalen-1-yl)iminothiourea?
The InChIKey is QTAMLRLFAARXBA-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H9N3O2S/c12-11(17)14-13-10-7-4-2-1-3-6(7)8(15)5-9(10)16/h1-5,15-16H,(H2,12,17)/b14-13+.
What are the key properties of (2,4-dihydroxynaphthalen-1-yl)iminothiourea?
(2,4-dihydroxynaphthalen-1-yl)iminothiourea has a molecular weight of 247.28 g/mol, XLogP of 2.58, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxynaphthalen-1-yl)iminothiourea is sourced from PubChem (CID 135693098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).