(3,4-dihydroxynaphthalen-1-yl)iminothiourea

C11H9N3O2S — CID 3036674

IUPAC(3,4-dihydroxynaphthalen-1-yl)iminothiourea
SMILESNC(=S)/N=N/c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C11H9N3O2S/c12-11(17)14-13-8-5-9(15)10(16)7-4-2-1-3-6(7)8/h1-5,15-16H,(H2,12,17)/b14-13+
InChIKeyDGWCRYGBSXJMNR-BUHFOSPRSA-N
MW247.28 g/mol
LogP2.58
Rot. Bonds1

About (3,4-dihydroxynaphthalen-1-yl)iminothiourea

(3,4-dihydroxynaphthalen-1-yl)iminothiourea (PubChem CID 3036674) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is (3,4-dihydroxynaphthalen-1-yl)iminothiourea.

Molecular Properties

Compound Name(3,4-dihydroxynaphthalen-1-yl)iminothiourea
PubChem CID3036674
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name(3,4-dihydroxynaphthalen-1-yl)iminothiourea
SMILESNC(=S)/N=N/c1cc(O)c(O)c2ccccc12
InChIInChI=1S/C11H9N3O2S/c12-11(17)14-13-8-5-9(15)10(16)7-4-2-1-3-6(7)8/h1-5,15-16H,(H2,12,17)/b14-13+
InChIKeyDGWCRYGBSXJMNR-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Hydrazinecarbothioamide, 2-(2-methyl-4-oxo-1(4H)-naphthalenylidene)-
CID 3000675
3-Aminonaphthalene-1,2-diol
CID 437034
6-Amino-1,2-dihydroxynaphthalene
CID 30682
(4,8-Dihydroxy-3-methylnaphthalen-1-yl)iminothiourea
CID 136504221
4-Aminonaphthalen-2-OL
CID 14440266
1,2-Naphthalenediol, 6-amino-, hydrochloride
CID 30681
Hydrazinecarboxamide, 2-(3,4-dihydro-3,4-dioxo-4-naphthalenyl)-N-methyl-
CID 3059719
Acetic acid, aminooxo-, 2-(3,4-dihydro-3,4-dioxo-1-naphthalenyl)hydrazide
CID 3059720
3,4-Dihydroxy-1-naphthylamine
CID 20208206
6-Aminonaphthalene-1,2-diol hydrobromide
CID 155821186
1-(3,4-Dihydroxyphenylazo)-2-naphthol
CID 136235018
(1E)-5,8-Dihydroxynaphthoquinone 1-thiosemicarbazone
CID 3627471

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxynaphthalen-1-yl)iminothiourea?
The IUPAC name of (3,4-dihydroxynaphthalen-1-yl)iminothiourea (CID 3036674) is (3,4-dihydroxynaphthalen-1-yl)iminothiourea.
What is the SMILES notation for (3,4-dihydroxynaphthalen-1-yl)iminothiourea?
The canonical SMILES for (3,4-dihydroxynaphthalen-1-yl)iminothiourea is NC(=S)/N=N/c1cc(O)c(O)c2ccccc12.
What is the InChIKey of (3,4-dihydroxynaphthalen-1-yl)iminothiourea?
The InChIKey is DGWCRYGBSXJMNR-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H9N3O2S/c12-11(17)14-13-8-5-9(15)10(16)7-4-2-1-3-6(7)8/h1-5,15-16H,(H2,12,17)/b14-13+.
What are the key properties of (3,4-dihydroxynaphthalen-1-yl)iminothiourea?
(3,4-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 (3,4-dihydroxynaphthalen-1-yl)iminothiourea is sourced from PubChem (CID 3036674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).