1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea

C14H18N10O4S2 — CID 88529089

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea
SMILESCCn1ncc(-c2nnn(C)n2)c1S(=O)(=O)NC(=S)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H18N10O4S2/c1-5-24-12(8(7-15-24)11-19-22-23(2)20-11)30(25,26)21-14(29)18-13-16-9(27-3)6-10(17-13)28-4/h6-7H,5H2,1-4H3,(H2,16,17,18,21,29)
InChIKeyJETYOYRSPOWRPC-UHFFFAOYSA-N
MW454.50 g/mol
LogP-0.42
Rot. Bonds7

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea (PubChem CID 88529089) has the molecular formula C14H18N10O4S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea
PubChem CID88529089
Molecular FormulaC14H18N10O4S2
Molecular Weight454.50 g/mol
Exact Mass454.10
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea
SMILESCCn1ncc(-c2nnn(C)n2)c1S(=O)(=O)NC(=S)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H18N10O4S2/c1-5-24-12(8(7-15-24)11-19-22-23(2)20-11)30(25,26)21-14(29)18-13-16-9(27-3)6-10(17-13)28-4/h6-7H,5H2,1-4H3,(H2,16,17,18,21,29)
InChIKeyJETYOYRSPOWRPC-UHFFFAOYSA-N
XLogP-0.42
TPSA163.86 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea (CID 88529089) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea is CCn1ncc(-c2nnn(C)n2)c1S(=O)(=O)NC(=S)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea?
The InChIKey is JETYOYRSPOWRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N10O4S2/c1-5-24-12(8(7-15-24)11-19-22-23(2)20-11)30(25,26)21-14(29)18-13-16-9(27-3)6-10(17-13)28-4/h6-7H,5H2,1-4H3,(H2,16,17,18,21,29).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea has a molecular weight of 454.50 g/mol, XLogP of -0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[1-ethyl-4-(2-methyltetrazol-5-yl)pyrazol-5-yl]sulfonylthiourea is sourced from PubChem (CID 88529089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).