O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate

C16H21N3OSSi — CID 87248871

IUPACO-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate
SMILESCCN(c1cnc(C(=S)Oc2ccccc2)nc1)[Si](C)(C)C
InChIInChI=1S/C16H21N3OSSi/c1-5-19(22(2,3)4)13-11-17-15(18-12-13)16(21)20-14-9-7-6-8-10-14/h6-12H,5H2,1-4H3
InChIKeyYWSYLRZKSYBSIH-UHFFFAOYSA-N
MW331.52 g/mol
LogP3.89
Rot. Bonds5

About O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate

O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate (PubChem CID 87248871) has the molecular formula C16H21N3OSSi and a molecular weight of 331.52 g/mol. Its IUPAC name is O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate.

Molecular Properties

Compound NameO-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate
PubChem CID87248871
Molecular FormulaC16H21N3OSSi
Molecular Weight331.52 g/mol
Exact Mass331.12
IUPAC NameO-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate
SMILESCCN(c1cnc(C(=S)Oc2ccccc2)nc1)[Si](C)(C)C
InChIInChI=1S/C16H21N3OSSi/c1-5-19(22(2,3)4)13-11-17-15(18-12-13)16(21)20-14-9-7-6-8-10-14/h6-12H,5H2,1-4H3
InChIKeyYWSYLRZKSYBSIH-UHFFFAOYSA-N
XLogP3.89
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate?
The IUPAC name of O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate (CID 87248871) is O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate.
What is the SMILES notation for O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate?
The canonical SMILES for O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate is CCN(c1cnc(C(=S)Oc2ccccc2)nc1)[Si](C)(C)C.
What is the InChIKey of O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate?
The InChIKey is YWSYLRZKSYBSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OSSi/c1-5-19(22(2,3)4)13-11-17-15(18-12-13)16(21)20-14-9-7-6-8-10-14/h6-12H,5H2,1-4H3.
What are the key properties of O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate?
O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate has a molecular weight of 331.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl 5-[ethyl(trimethylsilyl)amino]pyrimidine-2-carbothioate is sourced from PubChem (CID 87248871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).