(4-oxopentan-2-ylideneamino)thiourea

C6H11N3OS — CID 86060570

IUPAC(4-oxopentan-2-ylideneamino)thiourea
SMILESCC(=O)CC(C)=NNC(N)=S
InChIInChI=1S/C6H11N3OS/c1-4(3-5(2)10)8-9-6(7)11/h3H2,1-2H3,(H3,7,9,11)
InChIKeyVNEWTGGWMBAMIA-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.17
Rot. Bonds3

About (4-oxopentan-2-ylideneamino)thiourea

(4-oxopentan-2-ylideneamino)thiourea (PubChem CID 86060570) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is (4-oxopentan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name(4-oxopentan-2-ylideneamino)thiourea
PubChem CID86060570
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name(4-oxopentan-2-ylideneamino)thiourea
SMILESCC(=O)CC(C)=NNC(N)=S
InChIInChI=1S/C6H11N3OS/c1-4(3-5(2)10)8-9-6(7)11/h3H2,1-2H3,(H3,7,9,11)
InChIKeyVNEWTGGWMBAMIA-UHFFFAOYSA-N
XLogP0.17
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4-oxopentan-2-ylideneamino)thiourea?
The IUPAC name of (4-oxopentan-2-ylideneamino)thiourea (CID 86060570) is (4-oxopentan-2-ylideneamino)thiourea.
What is the SMILES notation for (4-oxopentan-2-ylideneamino)thiourea?
The canonical SMILES for (4-oxopentan-2-ylideneamino)thiourea is CC(=O)CC(C)=NNC(N)=S.
What is the InChIKey of (4-oxopentan-2-ylideneamino)thiourea?
The InChIKey is VNEWTGGWMBAMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-4(3-5(2)10)8-9-6(7)11/h3H2,1-2H3,(H3,7,9,11).
What are the key properties of (4-oxopentan-2-ylideneamino)thiourea?
(4-oxopentan-2-ylideneamino)thiourea has a molecular weight of 173.24 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopentan-2-ylideneamino)thiourea is sourced from PubChem (CID 86060570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).