N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide

C13H20N4O2S — CID 43290793

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide
SMILESCc1cc(C)n(CCC(=O)N(C)CCC(N)=S)c(=O)n1
InChIInChI=1S/C13H20N4O2S/c1-9-8-10(2)17(13(19)15-9)7-5-12(18)16(3)6-4-11(14)20/h8H,4-7H2,1-3H3,(H2,14,20)
InChIKeyUDISSKCJNCPOMW-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.38
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide (PubChem CID 43290793) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide
PubChem CID43290793
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide
SMILESCc1cc(C)n(CCC(=O)N(C)CCC(N)=S)c(=O)n1
InChIInChI=1S/C13H20N4O2S/c1-9-8-10(2)17(13(19)15-9)7-5-12(18)16(3)6-4-11(14)20/h8H,4-7H2,1-3H3,(H2,14,20)
InChIKeyUDISSKCJNCPOMW-UHFFFAOYSA-N
XLogP0.38
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.38
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 N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide (CID 43290793) is N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide is Cc1cc(C)n(CCC(=O)N(C)CCC(N)=S)c(=O)n1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide?
The InChIKey is UDISSKCJNCPOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-9-8-10(2)17(13(19)15-9)7-5-12(18)16(3)6-4-11(14)20/h8H,4-7H2,1-3H3,(H2,14,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide has a molecular weight of 296.40 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide is sourced from PubChem (CID 43290793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).