N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide

C13H22N4O2S — CID 80581044

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide
SMILESCC(C)n1ccn(CCC(=O)N(C)CCC(N)=S)c1=O
InChIInChI=1S/C13H22N4O2S/c1-10(2)17-9-8-16(13(17)19)7-5-12(18)15(3)6-4-11(14)20/h8-10H,4-7H2,1-3H3,(H2,14,20)
InChIKeyFRJDPFZKTJGRLK-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.76
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide (PubChem CID 80581044) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide
PubChem CID80581044
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide
SMILESCC(C)n1ccn(CCC(=O)N(C)CCC(N)=S)c1=O
InChIInChI=1S/C13H22N4O2S/c1-10(2)17-9-8-16(13(17)19)7-5-12(18)15(3)6-4-11(14)20/h8-10H,4-7H2,1-3H3,(H2,14,20)
InChIKeyFRJDPFZKTJGRLK-UHFFFAOYSA-N
XLogP0.76
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.76
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)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide (CID 80581044) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide is CC(C)n1ccn(CCC(=O)N(C)CCC(N)=S)c1=O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide?
The InChIKey is FRJDPFZKTJGRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-10(2)17-9-8-16(13(17)19)7-5-12(18)15(3)6-4-11(14)20/h8-10H,4-7H2,1-3H3,(H2,14,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide has a molecular weight of 298.41 g/mol, XLogP of 0.76, 7 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)-N-methyl-3-(2-oxo-3-propan-2-ylimidazol-1-yl)propanamide is sourced from PubChem (CID 80581044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).