1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea

C6H11N3OS — CID 71340502

IUPAC1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea
SMILESCNC(=S)NN=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)
InChIKeyKNXCDWOWHJBVLA-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.05
Rot. Bonds2

About 1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea

1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea (PubChem CID 71340502) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea
PubChem CID71340502
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea
SMILESCNC(=S)NN=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)
InChIKeyKNXCDWOWHJBVLA-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea?
The IUPAC name of 1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea (CID 71340502) is 1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea.
What is the SMILES notation for 1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea?
The canonical SMILES for 1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea is CNC(=S)NN=C(C)C(C)=O.
What is the InChIKey of 1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea?
The InChIKey is KNXCDWOWHJBVLA-UHFFFAOYSA-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).
What are the key properties of 1-methyl-3-(3-oxobutan-2-ylideneamino)thiourea?
1-methyl-3-(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-(3-oxobutan-2-ylideneamino)thiourea is sourced from PubChem (CID 71340502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).