(E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea

C5H5N3O2S2 — CID 135606383

IUPAC(E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea
SMILESNC(=S)/N=C/c1sc(=O)[nH]c1O
InChIInChI=1S/C5H5N3O2S2/c6-4(11)7-1-2-3(9)8-5(10)12-2/h1,9H,(H2,6,11)(H,8,10)/b7-1+
InChIKeyXSVLNIYMULEJRS-LREOWRDNSA-N
MW203.25 g/mol
LogP-0.20
Rot. Bonds1

About (E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea

(E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea (PubChem CID 135606383) has the molecular formula C5H5N3O2S2 and a molecular weight of 203.25 g/mol. Its IUPAC name is (E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea.

Molecular Properties

Compound Name(E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea
PubChem CID135606383
Molecular FormulaC5H5N3O2S2
Molecular Weight203.25 g/mol
Exact Mass202.98
IUPAC Name(E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea
SMILESNC(=S)/N=C/c1sc(=O)[nH]c1O
InChIInChI=1S/C5H5N3O2S2/c6-4(11)7-1-2-3(9)8-5(10)12-2/h1,9H,(H2,6,11)(H,8,10)/b7-1+
InChIKeyXSVLNIYMULEJRS-LREOWRDNSA-N
XLogP-0.20
TPSA91.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea?
The IUPAC name of (E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea (CID 135606383) is (E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea.
What is the SMILES notation for (E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea?
The canonical SMILES for (E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea is NC(=S)/N=C/c1sc(=O)[nH]c1O.
What is the InChIKey of (E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea?
The InChIKey is XSVLNIYMULEJRS-LREOWRDNSA-N. The full InChI is InChI=1S/C5H5N3O2S2/c6-4(11)7-1-2-3(9)8-5(10)12-2/h1,9H,(H2,6,11)(H,8,10)/b7-1+.
What are the key properties of (E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea?
(E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea has a molecular weight of 203.25 g/mol, XLogP of -0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylidenethiourea is sourced from PubChem (CID 135606383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).