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

C13H22N4O2S — CID 80581043

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanamide
SMILESCCCn1ccn(CCC(=O)N(C)CCC(N)=S)c1=O
InChIInChI=1S/C13H22N4O2S/c1-3-6-16-9-10-17(13(16)19)8-5-12(18)15(2)7-4-11(14)20/h9-10H,3-8H2,1-2H3,(H2,14,20)
InChIKeyYESDMFJMVJXWIA-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.58
Rot. Bonds8

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

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanamide (PubChem CID 80581043) 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-propylimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanamide
PubChem CID80581043
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanamide
SMILESCCCn1ccn(CCC(=O)N(C)CCC(N)=S)c1=O
InChIInChI=1S/C13H22N4O2S/c1-3-6-16-9-10-17(13(16)19)8-5-12(18)15(2)7-4-11(14)20/h9-10H,3-8H2,1-2H3,(H2,14,20)
InChIKeyYESDMFJMVJXWIA-UHFFFAOYSA-N
XLogP0.58
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.58
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-propylimidazol-1-yl)propanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanamide (CID 80581043) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanamide is CCCn1ccn(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-propylimidazol-1-yl)propanamide?
The InChIKey is YESDMFJMVJXWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-6-16-9-10-17(13(16)19)8-5-12(18)15(2)7-4-11(14)20/h9-10H,3-8H2,1-2H3,(H2,14,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-3-propylimidazol-1-yl)propanamide has a molecular weight of 298.41 g/mol, XLogP of 0.58, 8 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-propylimidazol-1-yl)propanamide is sourced from PubChem (CID 80581043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).