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

C9H11N3OS — CID 135504717

IUPAC(4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one
SMILESC#CCSC1=N/C(=C/N(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)/b7-6+
InChIKeyCUDPUKZRWNVNKS-VOTSOKGWSA-N
MW209.27 g/mol
LogP0.24
Rot. Bonds2

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

(4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one (PubChem CID 135504717) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is (4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one
PubChem CID135504717
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name(4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one
SMILESC#CCSC1=N/C(=C/N(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)/b7-6+
InChIKeyCUDPUKZRWNVNKS-VOTSOKGWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one?
The IUPAC name of (4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one (CID 135504717) is (4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one.
What is the SMILES notation for (4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one?
The canonical SMILES for (4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one is C#CCSC1=N/C(=C/N(C)C)C(=O)N1.
What is the InChIKey of (4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one?
The InChIKey is CUDPUKZRWNVNKS-VOTSOKGWSA-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)/b7-6+.
What are the key properties of (4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one?
(4E)-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 (4E)-4-(dimethylaminomethylidene)-2-prop-2-ynylsulfanyl-1H-imidazol-5-one is sourced from PubChem (CID 135504717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).