5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide

C10H12ClN3O3S2 — CID 2980511

IUPAC5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H12ClN3O3S2/c1-18-10-12-4-7(11)8(14-10)9(15)13-6-2-3-19(16,17)5-6/h4,6H,2-3,5H2,1H3,(H,13,15)
InChIKeyGIWUPDIEDFBUAB-UHFFFAOYSA-N
MW321.81 g/mol
LogP0.77
Rot. Bonds3

About 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 2980511) has the molecular formula C10H12ClN3O3S2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID2980511
Molecular FormulaC10H12ClN3O3S2
Molecular Weight321.81 g/mol
Exact Mass321.00
IUPAC Name5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H12ClN3O3S2/c1-18-10-12-4-7(11)8(14-10)9(15)13-6-2-3-19(16,17)5-6/h4,6H,2-3,5H2,1H3,(H,13,15)
InChIKeyGIWUPDIEDFBUAB-UHFFFAOYSA-N
XLogP0.77
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide (CID 2980511) is 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is GIWUPDIEDFBUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3S2/c1-18-10-12-4-7(11)8(14-10)9(15)13-6-2-3-19(16,17)5-6/h4,6H,2-3,5H2,1H3,(H,13,15).
What are the key properties of 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 321.81 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 2980511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).