ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate

C9H11ClN4O2S — CID 87636345

IUPACethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate
SMILESCCOC(=O)N(C(N)=S)c1cc(Cl)nc(C)n1
InChIInChI=1S/C9H11ClN4O2S/c1-3-16-9(15)14(8(11)17)7-4-6(10)12-5(2)13-7/h4H,3H2,1-2H3,(H2,11,17)
InChIKeyUWDOZYCGZZXMBO-UHFFFAOYSA-N
MW274.73 g/mol
LogP1.64
Rot. Bonds2

About ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate

ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate (PubChem CID 87636345) has the molecular formula C9H11ClN4O2S and a molecular weight of 274.73 g/mol. Its IUPAC name is ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate.

Molecular Properties

Compound Nameethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate
PubChem CID87636345
Molecular FormulaC9H11ClN4O2S
Molecular Weight274.73 g/mol
Exact Mass274.03
IUPAC Nameethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate
SMILESCCOC(=O)N(C(N)=S)c1cc(Cl)nc(C)n1
InChIInChI=1S/C9H11ClN4O2S/c1-3-16-9(15)14(8(11)17)7-4-6(10)12-5(2)13-7/h4H,3H2,1-2H3,(H2,11,17)
InChIKeyUWDOZYCGZZXMBO-UHFFFAOYSA-N
XLogP1.64
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate?
The IUPAC name of ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate (CID 87636345) is ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate.
What is the SMILES notation for ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate?
The canonical SMILES for ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate is CCOC(=O)N(C(N)=S)c1cc(Cl)nc(C)n1.
What is the InChIKey of ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate?
The InChIKey is UWDOZYCGZZXMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2S/c1-3-16-9(15)14(8(11)17)7-4-6(10)12-5(2)13-7/h4H,3H2,1-2H3,(H2,11,17).
What are the key properties of ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate?
ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate has a molecular weight of 274.73 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate is sourced from PubChem (CID 87636345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).