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

C11H15N3O2S2 — CID 2906253

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea
SMILESCC1(NC(=S)Nc2ccccn2)CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O2S2/c1-11(5-7-18(15,16)8-11)14-10(17)13-9-4-2-3-6-12-9/h2-4,6H,5,7-8H2,1H3,(H2,12,13,14,17)
InChIKeyBPQFXSSMIBGPQJ-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.95
Rot. Bonds2

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

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea (PubChem CID 2906253) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea
PubChem CID2906253
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea
SMILESCC1(NC(=S)Nc2ccccn2)CCS(=O)(=O)C1
InChIInChI=1S/C11H15N3O2S2/c1-11(5-7-18(15,16)8-11)14-10(17)13-9-4-2-3-6-12-9/h2-4,6H,5,7-8H2,1H3,(H2,12,13,14,17)
InChIKeyBPQFXSSMIBGPQJ-UHFFFAOYSA-N
XLogP0.95
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.95
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-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea (CID 2906253) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea is CC1(NC(=S)Nc2ccccn2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea?
The InChIKey is BPQFXSSMIBGPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-11(5-7-18(15,16)8-11)14-10(17)13-9-4-2-3-6-12-9/h2-4,6H,5,7-8H2,1H3,(H2,12,13,14,17).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea has a molecular weight of 285.39 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylthiourea is sourced from PubChem (CID 2906253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).