4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide

C17H29N3O3S — CID 19922983

IUPAC4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide
SMILESCOCCOCOc1c(C(C)(C)C)nc(C(N)=S)nc1C(C)(C)C
InChIInChI=1S/C17H29N3O3S/c1-16(2,3)12-11(23-10-22-9-8-21-7)13(17(4,5)6)20-15(19-12)14(18)24/h8-10H2,1-7H3,(H2,18,24)
InChIKeyPQJQHDOHXMNMDQ-UHFFFAOYSA-N
MW355.50 g/mol
LogP2.71
Rot. Bonds7

About 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide

4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide (PubChem CID 19922983) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide.

Molecular Properties

Compound Name4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide
PubChem CID19922983
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide
SMILESCOCCOCOc1c(C(C)(C)C)nc(C(N)=S)nc1C(C)(C)C
InChIInChI=1S/C17H29N3O3S/c1-16(2,3)12-11(23-10-22-9-8-21-7)13(17(4,5)6)20-15(19-12)14(18)24/h8-10H2,1-7H3,(H2,18,24)
InChIKeyPQJQHDOHXMNMDQ-UHFFFAOYSA-N
XLogP2.71
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide?
The IUPAC name of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide (CID 19922983) is 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide.
What is the SMILES notation for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide?
The canonical SMILES for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide is COCCOCOc1c(C(C)(C)C)nc(C(N)=S)nc1C(C)(C)C.
What is the InChIKey of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide?
The InChIKey is PQJQHDOHXMNMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-16(2,3)12-11(23-10-22-9-8-21-7)13(17(4,5)6)20-15(19-12)14(18)24/h8-10H2,1-7H3,(H2,18,24).
What are the key properties of 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide?
4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide has a molecular weight of 355.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-5-(2-methoxyethoxymethoxy)pyrimidine-2-carbothioamide is sourced from PubChem (CID 19922983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).