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

C11H18N4O2S — CID 80581020

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide
SMILESCN(CCC(N)=S)C(=O)CCn1ccn(C)c1=O
InChIInChI=1S/C11H18N4O2S/c1-13(5-3-9(12)18)10(16)4-6-15-8-7-14(2)11(15)17/h7-8H,3-6H2,1-2H3,(H2,12,18)
InChIKeyYDOZNAPPPHJDAL-UHFFFAOYSA-N
MW270.36 g/mol
LogP-0.29
Rot. Bonds6

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

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide (PubChem CID 80581020) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide
PubChem CID80581020
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide
SMILESCN(CCC(N)=S)C(=O)CCn1ccn(C)c1=O
InChIInChI=1S/C11H18N4O2S/c1-13(5-3-9(12)18)10(16)4-6-15-8-7-14(2)11(15)17/h7-8H,3-6H2,1-2H3,(H2,12,18)
InChIKeyYDOZNAPPPHJDAL-UHFFFAOYSA-N
XLogP-0.29
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 5-0.29
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-(3-methyl-2-oxoimidazol-1-yl)propanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide (CID 80581020) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide is CN(CCC(N)=S)C(=O)CCn1ccn(C)c1=O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide?
The InChIKey is YDOZNAPPPHJDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-13(5-3-9(12)18)10(16)4-6-15-8-7-14(2)11(15)17/h7-8H,3-6H2,1-2H3,(H2,12,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide has a molecular weight of 270.36 g/mol, XLogP of -0.29, 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)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide is sourced from PubChem (CID 80581020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).