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

C5H9N3OS — CID 12861991

IUPAC[(E)-3-oxobutan-2-ylideneamino]thiourea
SMILESCC(=O)/C(C)=N/NC(N)=S
InChIInChI=1S/C5H9N3OS/c1-3(4(2)9)7-8-5(6)10/h1-2H3,(H3,6,8,10)/b7-3+
InChIKeyLIGGWRBBCBCSRN-XVNBXDOJSA-N
MW159.21 g/mol
LogP-0.22
Rot. Bonds2

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

[(E)-3-oxobutan-2-ylideneamino]thiourea (PubChem CID 12861991) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is [(E)-3-oxobutan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-3-oxobutan-2-ylideneamino]thiourea
PubChem CID12861991
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Name[(E)-3-oxobutan-2-ylideneamino]thiourea
SMILESCC(=O)/C(C)=N/NC(N)=S
InChIInChI=1S/C5H9N3OS/c1-3(4(2)9)7-8-5(6)10/h1-2H3,(H3,6,8,10)/b7-3+
InChIKeyLIGGWRBBCBCSRN-XVNBXDOJSA-N
XLogP-0.22
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-0.22
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 [(E)-3-oxobutan-2-ylideneamino]thiourea?
The IUPAC name of [(E)-3-oxobutan-2-ylideneamino]thiourea (CID 12861991) is [(E)-3-oxobutan-2-ylideneamino]thiourea.
What is the SMILES notation for [(E)-3-oxobutan-2-ylideneamino]thiourea?
The canonical SMILES for [(E)-3-oxobutan-2-ylideneamino]thiourea is CC(=O)/C(C)=N/NC(N)=S.
What is the InChIKey of [(E)-3-oxobutan-2-ylideneamino]thiourea?
The InChIKey is LIGGWRBBCBCSRN-XVNBXDOJSA-N. The full InChI is InChI=1S/C5H9N3OS/c1-3(4(2)9)7-8-5(6)10/h1-2H3,(H3,6,8,10)/b7-3+.
What are the key properties of [(E)-3-oxobutan-2-ylideneamino]thiourea?
[(E)-3-oxobutan-2-ylideneamino]thiourea has a molecular weight of 159.21 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-oxobutan-2-ylideneamino]thiourea is sourced from PubChem (CID 12861991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).