(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea

C19H13N3O2S — CID 169358890

IUPAC(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea
SMILESNC(=S)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O
InChIInChI=1S/C19H13N3O2S/c20-19(25)21-13-6-8-15-16(10-13)18(24)22(17(15)23)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H3,20,21,25)
InChIKeyDENKNEQNZZXNIN-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.30
Rot. Bonds2

About (2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea

(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea (PubChem CID 169358890) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is (2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea.

Molecular Properties

Compound Name(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea
PubChem CID169358890
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea
SMILESNC(=S)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O
InChIInChI=1S/C19H13N3O2S/c20-19(25)21-13-6-8-15-16(10-13)18(24)22(17(15)23)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H3,20,21,25)
InChIKeyDENKNEQNZZXNIN-UHFFFAOYSA-N
XLogP3.30
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydroxypropylamino)-2-naphthalen-2-ylisoindole-1,3-dione
CID 168595106
6,13-dinaphthalen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132869360
2-naphthalen-2-yl-5-pyrrolidin-1-ylisoindole-1,3-dione
CID 168514746
5,6-dichloro-2-naphthalen-2-ylisoindole-1,3-dione
CID 683213
methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563165
N-(1,3-dioxo-2-phenylisoindol-5-yl)-3-hydroxynaphthalene-2-carboxamide
CID 15176885
5-(3-aminophenoxy)-2-naphthalen-2-ylisoindole-1,3-dione
CID 23739421
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2549256
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 25377845
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
6-naphthalen-2-yl-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 831037
N-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 15991864

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea?
The IUPAC name of (2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea (CID 169358890) is (2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea.
What is the SMILES notation for (2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea?
The canonical SMILES for (2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea is NC(=S)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O.
What is the InChIKey of (2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea?
The InChIKey is DENKNEQNZZXNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c20-19(25)21-13-6-8-15-16(10-13)18(24)22(17(15)23)14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H3,20,21,25).
What are the key properties of (2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea?
(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea has a molecular weight of 347.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)thiourea is sourced from PubChem (CID 169358890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).