4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one

C9H11N3OS — CID 135492081

IUPAC4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one
SMILESC#CCSC1=NC(=CN(C)C)C(=O)N1
InChIInChI=1S/C9H11N3OS/c1-4-5-14-9-10-7(6-12(2)3)8(13)11-9/h1,6H,5H2,2-3H3,(H,10,11,13)
InChIKeyCUDPUKZRWNVNKS-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.24
Rot. Bonds2

About 4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one

4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one (PubChem CID 135492081) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one.

Molecular Properties

Compound Name4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one
PubChem CID135492081
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one
SMILESC#CCSC1=NC(=CN(C)C)C(=O)N1
InChIInChI=1S/C9H11N3OS/c1-4-5-14-9-10-7(6-12(2)3)8(13)11-9/h1,6H,5H2,2-3H3,(H,10,11,13)
InChIKeyCUDPUKZRWNVNKS-UHFFFAOYSA-N
XLogP0.24
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one?
The IUPAC name of 4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one (CID 135492081) is 4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one.
What is the SMILES notation for 4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one?
The canonical SMILES for 4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one is C#CCSC1=NC(=CN(C)C)C(=O)N1.
What is the InChIKey of 4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one?
The InChIKey is CUDPUKZRWNVNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-4-5-14-9-10-7(6-12(2)3)8(13)11-9/h1,6H,5H2,2-3H3,(H,10,11,13).
What are the key properties of 4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one?
4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one has a molecular weight of 209.27 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one is sourced from PubChem (CID 135492081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).