O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate

C19H23ClN4O2S2 — CID 54462917

IUPACO-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate
SMILESCc1cc(Cl)ccc1C(=S)OC1CCN(C)C(=O)N1c1nnc(C(C)(C)C)s1
InChIInChI=1S/C19H23ClN4O2S2/c1-11-10-12(20)6-7-13(11)15(27)26-14-8-9-23(5)18(25)24(14)17-22-21-16(28-17)19(2,3)4/h6-7,10,14H,8-9H2,1-5H3
InChIKeyXCVZKPDHGSBWSL-UHFFFAOYSA-N
MW439.01 g/mol
LogP4.78
Rot. Bonds3

About O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate

O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate (PubChem CID 54462917) has the molecular formula C19H23ClN4O2S2 and a molecular weight of 439.01 g/mol. Its IUPAC name is O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate.

Molecular Properties

Compound NameO-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate
PubChem CID54462917
Molecular FormulaC19H23ClN4O2S2
Molecular Weight439.01 g/mol
Exact Mass438.10
IUPAC NameO-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate
SMILESCc1cc(Cl)ccc1C(=S)OC1CCN(C)C(=O)N1c1nnc(C(C)(C)C)s1
InChIInChI=1S/C19H23ClN4O2S2/c1-11-10-12(20)6-7-13(11)15(27)26-14-8-9-23(5)18(25)24(14)17-22-21-16(28-17)19(2,3)4/h6-7,10,14H,8-9H2,1-5H3
InChIKeyXCVZKPDHGSBWSL-UHFFFAOYSA-N
XLogP4.78
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.01
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate?
The IUPAC name of O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate (CID 54462917) is O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate.
What is the SMILES notation for O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate?
The canonical SMILES for O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate is Cc1cc(Cl)ccc1C(=S)OC1CCN(C)C(=O)N1c1nnc(C(C)(C)C)s1.
What is the InChIKey of O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate?
The InChIKey is XCVZKPDHGSBWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S2/c1-11-10-12(20)6-7-13(11)15(27)26-14-8-9-23(5)18(25)24(14)17-22-21-16(28-17)19(2,3)4/h6-7,10,14H,8-9H2,1-5H3.
What are the key properties of O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate?
O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate has a molecular weight of 439.01 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-chloro-2-methylbenzenecarbothioate is sourced from PubChem (CID 54462917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).