N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide

C11H18N4OS — CID 55064978

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide
SMILESCc1ncn(CC(=O)N(C)CCC(N)=S)c1C
InChIInChI=1S/C11H18N4OS/c1-8-9(2)15(7-13-8)6-11(16)14(3)5-4-10(12)17/h7H,4-6H2,1-3H3,(H2,12,17)
InChIKeyZRPZATPZAVYOFH-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.63
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide (PubChem CID 55064978) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide
PubChem CID55064978
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide
SMILESCc1ncn(CC(=O)N(C)CCC(N)=S)c1C
InChIInChI=1S/C11H18N4OS/c1-8-9(2)15(7-13-8)6-11(16)14(3)5-4-10(12)17/h7H,4-6H2,1-3H3,(H2,12,17)
InChIKeyZRPZATPZAVYOFH-UHFFFAOYSA-N
XLogP0.63
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4,5-dimethylimidazol-1-yl)-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide (CID 55064978) is N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide is Cc1ncn(CC(=O)N(C)CCC(N)=S)c1C.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide?
The InChIKey is ZRPZATPZAVYOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-8-9(2)15(7-13-8)6-11(16)14(3)5-4-10(12)17/h7H,4-6H2,1-3H3,(H2,12,17).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide has a molecular weight of 254.36 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 55064978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).