(oxolan-3-ylideneamino)thiourea

C5H9N3OS — CID 77060273

IUPAC(oxolan-3-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCOC1
InChIInChI=1S/C5H9N3OS/c6-5(10)8-7-4-1-2-9-3-4/h1-3H2,(H3,6,8,10)
InChIKeyHPUXDPSWSQXSHI-UHFFFAOYSA-N
MW159.21 g/mol
LogP-0.40
Rot. Bonds1

About (oxolan-3-ylideneamino)thiourea

(oxolan-3-ylideneamino)thiourea (PubChem CID 77060273) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is (oxolan-3-ylideneamino)thiourea.

Molecular Properties

Compound Name(oxolan-3-ylideneamino)thiourea
PubChem CID77060273
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Name(oxolan-3-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCOC1
InChIInChI=1S/C5H9N3OS/c6-5(10)8-7-4-1-2-9-3-4/h1-3H2,(H3,6,8,10)
InChIKeyHPUXDPSWSQXSHI-UHFFFAOYSA-N
XLogP-0.40
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-0.40
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 (oxolan-3-ylideneamino)thiourea?
The IUPAC name of (oxolan-3-ylideneamino)thiourea (CID 77060273) is (oxolan-3-ylideneamino)thiourea.
What is the SMILES notation for (oxolan-3-ylideneamino)thiourea?
The canonical SMILES for (oxolan-3-ylideneamino)thiourea is NC(=S)NN=C1CCOC1.
What is the InChIKey of (oxolan-3-ylideneamino)thiourea?
The InChIKey is HPUXDPSWSQXSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS/c6-5(10)8-7-4-1-2-9-3-4/h1-3H2,(H3,6,8,10).
What are the key properties of (oxolan-3-ylideneamino)thiourea?
(oxolan-3-ylideneamino)thiourea has a molecular weight of 159.21 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (oxolan-3-ylideneamino)thiourea is sourced from PubChem (CID 77060273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).