5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one

C10H17N3OS — CID 103090612

IUPAC5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1CCCSC
InChIInChI=1S/C10H17N3OS/c1-3-6-13-8(5-4-7-15-2)9(11)12-10(13)14/h3,8H,1,4-7H2,2H3,(H2,11,12,14)
InChIKeyFCPSMKSQJVJFAA-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.48
Rot. Bonds6

About 5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one

5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one (PubChem CID 103090612) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one
PubChem CID103090612
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one
SMILESC=CCN1C(=O)N=C(N)C1CCCSC
InChIInChI=1S/C10H17N3OS/c1-3-6-13-8(5-4-7-15-2)9(11)12-10(13)14/h3,8H,1,4-7H2,2H3,(H2,11,12,14)
InChIKeyFCPSMKSQJVJFAA-UHFFFAOYSA-N
XLogP1.48
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one?
The IUPAC name of 5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one (CID 103090612) is 5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one?
The canonical SMILES for 5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one is C=CCN1C(=O)N=C(N)C1CCCSC.
What is the InChIKey of 5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one?
The InChIKey is FCPSMKSQJVJFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-3-6-13-8(5-4-7-15-2)9(11)12-10(13)14/h3,8H,1,4-7H2,2H3,(H2,11,12,14).
What are the key properties of 5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one?
5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one has a molecular weight of 227.33 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-methylsulfanylpropyl)-3-prop-2-enyl-4H-imidazol-2-one is sourced from PubChem (CID 103090612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).