tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate

C11H17N3O3S — CID 66523332

IUPACtert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)17-10(16)12-5-4-7-6-8(15)14-9(18)13-7/h6H,4-5H2,1-3H3,(H,12,16)(H2,13,14,15,18)
InChIKeyKLWHGVYVJPSTRO-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.50
Rot. Bonds3

About tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate

tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate (PubChem CID 66523332) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate
PubChem CID66523332
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nametert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)17-10(16)12-5-4-7-6-8(15)14-9(18)13-7/h6H,4-5H2,1-3H3,(H,12,16)(H2,13,14,15,18)
InChIKeyKLWHGVYVJPSTRO-UHFFFAOYSA-N
XLogP1.50
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate (CID 66523332) is tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate?
The InChIKey is KLWHGVYVJPSTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-11(2,3)17-10(16)12-5-4-7-6-8(15)14-9(18)13-7/h6H,4-5H2,1-3H3,(H,12,16)(H2,13,14,15,18).
What are the key properties of tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate?
tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate has a molecular weight of 271.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate is sourced from PubChem (CID 66523332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).