1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea

C15H16N2O2S2 — CID 3559597

IUPAC1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccc3ccccc3c2)C1
InChIInChI=1S/C15H16N2O2S2/c18-21(19)8-7-14(10-21)17-15(20)16-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14H,7-8,10H2,(H2,16,17,20)
InChIKeyGCCNVCPDRHLNBJ-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.31
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea

1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea (PubChem CID 3559597) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea
PubChem CID3559597
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccc3ccccc3c2)C1
InChIInChI=1S/C15H16N2O2S2/c18-21(19)8-7-14(10-21)17-15(20)16-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14H,7-8,10H2,(H2,16,17,20)
InChIKeyGCCNVCPDRHLNBJ-UHFFFAOYSA-N
XLogP2.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea (CID 3559597) is 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea is O=S1(=O)CCC(NC(=S)Nc2ccc3ccccc3c2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea?
The InChIKey is GCCNVCPDRHLNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c18-21(19)8-7-14(10-21)17-15(20)16-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9,14H,7-8,10H2,(H2,16,17,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea?
1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea has a molecular weight of 320.44 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-naphthalen-2-ylthiourea is sourced from PubChem (CID 3559597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).