(oxan-3-ylideneamino)thiourea

C6H11N3OS — CID 77060214

IUPAC(oxan-3-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCCOC1
InChIInChI=1S/C6H11N3OS/c7-6(11)9-8-5-2-1-3-10-4-5/h1-4H2,(H3,7,9,11)
InChIKeyIPYBQRYZGKTSAD-UHFFFAOYSA-N
MW173.24 g/mol
LogP-0.01
Rot. Bonds1

About (oxan-3-ylideneamino)thiourea

(oxan-3-ylideneamino)thiourea (PubChem CID 77060214) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is (oxan-3-ylideneamino)thiourea.

Molecular Properties

Compound Name(oxan-3-ylideneamino)thiourea
PubChem CID77060214
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name(oxan-3-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCCOC1
InChIInChI=1S/C6H11N3OS/c7-6(11)9-8-5-2-1-3-10-4-5/h1-4H2,(H3,7,9,11)
InChIKeyIPYBQRYZGKTSAD-UHFFFAOYSA-N
XLogP-0.01
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 5-0.01
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 (oxan-3-ylideneamino)thiourea?
The IUPAC name of (oxan-3-ylideneamino)thiourea (CID 77060214) is (oxan-3-ylideneamino)thiourea.
What is the SMILES notation for (oxan-3-ylideneamino)thiourea?
The canonical SMILES for (oxan-3-ylideneamino)thiourea is NC(=S)NN=C1CCCOC1.
What is the InChIKey of (oxan-3-ylideneamino)thiourea?
The InChIKey is IPYBQRYZGKTSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c7-6(11)9-8-5-2-1-3-10-4-5/h1-4H2,(H3,7,9,11).
What are the key properties of (oxan-3-ylideneamino)thiourea?
(oxan-3-ylideneamino)thiourea has a molecular weight of 173.24 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (oxan-3-ylideneamino)thiourea is sourced from PubChem (CID 77060214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).