[(Z)-(2-oxooxolan-3-ylidene)amino]thiourea

C5H7N3O2S — CID 45490185

IUPAC[(Z)-(2-oxooxolan-3-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1/CCOC1=O
InChIInChI=1S/C5H7N3O2S/c6-5(11)8-7-3-1-2-10-4(3)9/h1-2H2,(H3,6,8,11)/b7-3-
InChIKeyBTMJOWBDJMQSCL-CLTKARDFSA-N
MW173.20 g/mol
LogP-0.88
Rot. Bonds1

About [(Z)-(2-oxooxolan-3-ylidene)amino]thiourea

[(Z)-(2-oxooxolan-3-ylidene)amino]thiourea (PubChem CID 45490185) has the molecular formula C5H7N3O2S and a molecular weight of 173.20 g/mol. Its IUPAC name is [(Z)-(2-oxooxolan-3-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(Z)-(2-oxooxolan-3-ylidene)amino]thiourea
PubChem CID45490185
Molecular FormulaC5H7N3O2S
Molecular Weight173.20 g/mol
Exact Mass173.03
IUPAC Name[(Z)-(2-oxooxolan-3-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1/CCOC1=O
InChIInChI=1S/C5H7N3O2S/c6-5(11)8-7-3-1-2-10-4(3)9/h1-2H2,(H3,6,8,11)/b7-3-
InChIKeyBTMJOWBDJMQSCL-CLTKARDFSA-N
XLogP-0.88
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(Z)-(2-oxooxolan-3-ylidene)amino]thiourea?
The IUPAC name of [(Z)-(2-oxooxolan-3-ylidene)amino]thiourea (CID 45490185) is [(Z)-(2-oxooxolan-3-ylidene)amino]thiourea.
What is the SMILES notation for [(Z)-(2-oxooxolan-3-ylidene)amino]thiourea?
The canonical SMILES for [(Z)-(2-oxooxolan-3-ylidene)amino]thiourea is NC(=S)N/N=C1/CCOC1=O.
What is the InChIKey of [(Z)-(2-oxooxolan-3-ylidene)amino]thiourea?
The InChIKey is BTMJOWBDJMQSCL-CLTKARDFSA-N. The full InChI is InChI=1S/C5H7N3O2S/c6-5(11)8-7-3-1-2-10-4(3)9/h1-2H2,(H3,6,8,11)/b7-3-.
What are the key properties of [(Z)-(2-oxooxolan-3-ylidene)amino]thiourea?
[(Z)-(2-oxooxolan-3-ylidene)amino]thiourea has a molecular weight of 173.20 g/mol, XLogP of -0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-oxooxolan-3-ylidene)amino]thiourea is sourced from PubChem (CID 45490185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).