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

C11H18N4O2S — CID 80580854

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide
SMILESCCn1ccn(CC(=O)N(C)CCC(N)=S)c1=O
InChIInChI=1S/C11H18N4O2S/c1-3-14-6-7-15(11(14)17)8-10(16)13(2)5-4-9(12)18/h6-7H,3-5,8H2,1-2H3,(H2,12,18)
InChIKeyKWPVVNFDHPOWGG-UHFFFAOYSA-N
MW270.36 g/mol
LogP-0.20
Rot. Bonds6

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

N-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide (PubChem CID 80580854) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide
PubChem CID80580854
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide
SMILESCCn1ccn(CC(=O)N(C)CCC(N)=S)c1=O
InChIInChI=1S/C11H18N4O2S/c1-3-14-6-7-15(11(14)17)8-10(16)13(2)5-4-9(12)18/h6-7H,3-5,8H2,1-2H3,(H2,12,18)
InChIKeyKWPVVNFDHPOWGG-UHFFFAOYSA-N
XLogP-0.20
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 ≤ 5-0.20
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)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide (CID 80580854) is N-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide is CCn1ccn(CC(=O)N(C)CCC(N)=S)c1=O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide?
The InChIKey is KWPVVNFDHPOWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-3-14-6-7-15(11(14)17)8-10(16)13(2)5-4-9(12)18/h6-7H,3-5,8H2,1-2H3,(H2,12,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide has a molecular weight of 270.36 g/mol, XLogP of -0.20, 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)-2-(3-ethyl-2-oxoimidazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 80580854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).