1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea

C6H11N3OS — CID 14417660

IUPAC1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea
SMILESCNC(=S)N/N=C(\C)C(C)=O
InChIInChI=1S/C6H11N3OS/c1-4(5(2)10)8-9-6(11)7-3/h1-3H3,(H2,7,9,11)/b8-4+
InChIKeyKNXCDWOWHJBVLA-XBXARRHUSA-N
MW173.24 g/mol
LogP0.05
Rot. Bonds2

About 1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea

1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea (PubChem CID 14417660) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea
PubChem CID14417660
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea
SMILESCNC(=S)N/N=C(\C)C(C)=O
InChIInChI=1S/C6H11N3OS/c1-4(5(2)10)8-9-6(11)7-3/h1-3H3,(H2,7,9,11)/b8-4+
InChIKeyKNXCDWOWHJBVLA-XBXARRHUSA-N
XLogP0.05
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea 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 1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea (CID 14417660) is 1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea is CNC(=S)N/N=C(\C)C(C)=O.
What is the InChIKey of 1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea?
The InChIKey is KNXCDWOWHJBVLA-XBXARRHUSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-4(5(2)10)8-9-6(11)7-3/h1-3H3,(H2,7,9,11)/b8-4+.
What are the key properties of 1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea?
1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea has a molecular weight of 173.24 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-3-oxobutan-2-ylideneamino]thiourea is sourced from PubChem (CID 14417660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).