N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C14H21N3O4S2 — CID 135415393

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H21N3O4S2/c1-3-4-10-7-12(18)16-14(15-10)22-8-13(19)17(2)11-5-6-23(20,21)9-11/h7,11H,3-6,8-9H2,1-2H3,(H,15,16,18)
InChIKeyBIKGUXKNHGCQFR-UHFFFAOYSA-N
MW359.47 g/mol
LogP0.46
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135415393) has the molecular formula C14H21N3O4S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135415393
Molecular FormulaC14H21N3O4S2
Molecular Weight359.47 g/mol
Exact Mass359.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H21N3O4S2/c1-3-4-10-7-12(18)16-14(15-10)22-8-13(19)17(2)11-5-6-23(20,21)9-11/h7,11H,3-6,8-9H2,1-2H3,(H,15,16,18)
InChIKeyBIKGUXKNHGCQFR-UHFFFAOYSA-N
XLogP0.46
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135415393) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is BIKGUXKNHGCQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S2/c1-3-4-10-7-12(18)16-14(15-10)22-8-13(19)17(2)11-5-6-23(20,21)9-11/h7,11H,3-6,8-9H2,1-2H3,(H,15,16,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 359.47 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135415393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).