(4,5,8-trihydroxynaphthalen-1-yl)iminothiourea

C11H9N3O3S — CID 3627471

IUPAC(4,5,8-trihydroxynaphthalen-1-yl)iminothiourea
SMILESNC(=S)/N=N/c1ccc(O)c2c(O)ccc(O)c12
InChIInChI=1S/C11H9N3O3S/c12-11(18)14-13-5-1-2-7(16)10-8(17)4-3-6(15)9(5)10/h1-4,15-17H,(H2,12,18)/b14-13+
InChIKeySCADXUIWEWBLLN-BUHFOSPRSA-N
MW263.28 g/mol
LogP2.28
Rot. Bonds1

About (4,5,8-trihydroxynaphthalen-1-yl)iminothiourea

(4,5,8-trihydroxynaphthalen-1-yl)iminothiourea (PubChem CID 3627471) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is (4,5,8-trihydroxynaphthalen-1-yl)iminothiourea.

Molecular Properties

Compound Name(4,5,8-trihydroxynaphthalen-1-yl)iminothiourea
PubChem CID3627471
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name(4,5,8-trihydroxynaphthalen-1-yl)iminothiourea
SMILESNC(=S)/N=N/c1ccc(O)c2c(O)ccc(O)c12
InChIInChI=1S/C11H9N3O3S/c12-11(18)14-13-5-1-2-7(16)10-8(17)4-3-6(15)9(5)10/h1-4,15-17H,(H2,12,18)/b14-13+
InChIKeySCADXUIWEWBLLN-BUHFOSPRSA-N
XLogP2.28
TPSA111.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5,8-trihydroxynaphthalen-1-yl)iminothiourea?
The IUPAC name of (4,5,8-trihydroxynaphthalen-1-yl)iminothiourea (CID 3627471) is (4,5,8-trihydroxynaphthalen-1-yl)iminothiourea.
What is the SMILES notation for (4,5,8-trihydroxynaphthalen-1-yl)iminothiourea?
The canonical SMILES for (4,5,8-trihydroxynaphthalen-1-yl)iminothiourea is NC(=S)/N=N/c1ccc(O)c2c(O)ccc(O)c12.
What is the InChIKey of (4,5,8-trihydroxynaphthalen-1-yl)iminothiourea?
The InChIKey is SCADXUIWEWBLLN-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H9N3O3S/c12-11(18)14-13-5-1-2-7(16)10-8(17)4-3-6(15)9(5)10/h1-4,15-17H,(H2,12,18)/b14-13+.
What are the key properties of (4,5,8-trihydroxynaphthalen-1-yl)iminothiourea?
(4,5,8-trihydroxynaphthalen-1-yl)iminothiourea has a molecular weight of 263.28 g/mol, XLogP of 2.28, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,8-trihydroxynaphthalen-1-yl)iminothiourea is sourced from PubChem (CID 3627471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).