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

C10H13N3O2S2 — CID 2906066

IUPAC1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccccn2)C1
InChIInChI=1S/C10H13N3O2S2/c14-17(15)6-4-8(7-17)12-10(16)13-9-3-1-2-5-11-9/h1-3,5,8H,4,6-7H2,(H2,11,12,13,16)
InChIKeyRAUXYLYEJVPKFR-UHFFFAOYSA-N
MW271.37 g/mol
LogP0.56
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea (PubChem CID 2906066) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea
PubChem CID2906066
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccccn2)C1
InChIInChI=1S/C10H13N3O2S2/c14-17(15)6-4-8(7-17)12-10(16)13-9-3-1-2-5-11-9/h1-3,5,8H,4,6-7H2,(H2,11,12,13,16)
InChIKeyRAUXYLYEJVPKFR-UHFFFAOYSA-N
XLogP0.56
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pyridin-2-ylthiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea (CID 2906066) is 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea is O=S1(=O)CCC(NC(=S)Nc2ccccn2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea?
The InChIKey is RAUXYLYEJVPKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c14-17(15)6-4-8(7-17)12-10(16)13-9-3-1-2-5-11-9/h1-3,5,8H,4,6-7H2,(H2,11,12,13,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea?
1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea has a molecular weight of 271.37 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea is sourced from PubChem (CID 2906066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).