O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate

C16H26N4O3S — CID 167514039

IUPACO-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1NN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H26N4O3S/c1-8-22-14(24)12-9-17-11(4)18-13(12)19-20(10(2)3)15(21)23-16(5,6)7/h9-10H,8H2,1-7H3,(H,17,18,19)
InChIKeyISZSYUVMYONVIL-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.47
Rot. Bonds5

About O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate

O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate (PubChem CID 167514039) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate.

Molecular Properties

Compound NameO-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate
PubChem CID167514039
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC NameO-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate
SMILESCCOC(=S)c1cnc(C)nc1NN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H26N4O3S/c1-8-22-14(24)12-9-17-11(4)18-13(12)19-20(10(2)3)15(21)23-16(5,6)7/h9-10H,8H2,1-7H3,(H,17,18,19)
InChIKeyISZSYUVMYONVIL-UHFFFAOYSA-N
XLogP3.47
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[2-cyano-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915222
O-ethyl 4-[2-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-methylpyrimidine-5-carbothioate
CID 167513990
Ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 138522973
O-ethyl 4-hydrazinyl-2-methylpyrimidine-5-carbothioate
CID 162371081
tert-butyl N-[[2-chloro-5-(methoxymethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915219

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate?
The IUPAC name of O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate (CID 167514039) is O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate.
What is the SMILES notation for O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate?
The canonical SMILES for O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate is CCOC(=S)c1cnc(C)nc1NN(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate?
The InChIKey is ISZSYUVMYONVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-8-22-14(24)12-9-17-11(4)18-13(12)19-20(10(2)3)15(21)23-16(5,6)7/h9-10H,8H2,1-7H3,(H,17,18,19).
What are the key properties of O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate?
O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate has a molecular weight of 354.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhydrazinyl]pyrimidine-5-carbothioate is sourced from PubChem (CID 167514039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).