N-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide

C12H20N4O2S — CID 80580924

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide
SMILESCCn1ccn(CCC(=O)N(C)CCC(N)=S)c1=O
InChIInChI=1S/C12H20N4O2S/c1-3-15-8-9-16(12(15)18)7-5-11(17)14(2)6-4-10(13)19/h8-9H,3-7H2,1-2H3,(H2,13,19)
InChIKeyNBFPTODTGHYJNH-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.19
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide (PubChem CID 80580924) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide
PubChem CID80580924
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide
SMILESCCn1ccn(CCC(=O)N(C)CCC(N)=S)c1=O
InChIInChI=1S/C12H20N4O2S/c1-3-15-8-9-16(12(15)18)7-5-11(17)14(2)6-4-10(13)19/h8-9H,3-7H2,1-2H3,(H2,13,19)
InChIKeyNBFPTODTGHYJNH-UHFFFAOYSA-N
XLogP0.19
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.19
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-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide (CID 80580924) is N-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide is CCn1ccn(CCC(=O)N(C)CCC(N)=S)c1=O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide?
The InChIKey is NBFPTODTGHYJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-15-8-9-16(12(15)18)7-5-11(17)14(2)6-4-10(13)19/h8-9H,3-7H2,1-2H3,(H2,13,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide has a molecular weight of 284.38 g/mol, XLogP of 0.19, 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)-3-(3-ethyl-2-oxoimidazol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 80580924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).