1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea

C12H13N5O4S2 — CID 21288564

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea
SMILESCOc1cc(OC)nc(NC(=S)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C12H13N5O4S2/c1-20-9-6-10(21-2)15-11(14-9)16-12(22)17-23(18,19)8-4-3-5-13-7-8/h3-7H,1-2H3,(H2,14,15,16,17,22)
InChIKeyUZMFPQIUQDSMPG-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.56
Rot. Bonds5

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea

1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea (PubChem CID 21288564) has the molecular formula C12H13N5O4S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea
PubChem CID21288564
Molecular FormulaC12H13N5O4S2
Molecular Weight355.40 g/mol
Exact Mass355.04
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea
SMILESCOc1cc(OC)nc(NC(=S)NS(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C12H13N5O4S2/c1-20-9-6-10(21-2)15-11(14-9)16-12(22)17-23(18,19)8-4-3-5-13-7-8/h3-7H,1-2H3,(H2,14,15,16,17,22)
InChIKeyUZMFPQIUQDSMPG-UHFFFAOYSA-N
XLogP0.56
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea (CID 21288564) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea is COc1cc(OC)nc(NC(=S)NS(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea?
The InChIKey is UZMFPQIUQDSMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4S2/c1-20-9-6-10(21-2)15-11(14-9)16-12(22)17-23(18,19)8-4-3-5-13-7-8/h3-7H,1-2H3,(H2,14,15,16,17,22).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea has a molecular weight of 355.40 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-pyridin-3-ylsulfonylthiourea is sourced from PubChem (CID 21288564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).