1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea

C12H13N3OS2 — CID 3003029

IUPAC1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCOc1ccccc1)Nc1nccs1
InChIInChI=1S/C12H13N3OS2/c17-11(15-12-14-7-9-18-12)13-6-8-16-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H2,13,14,15,17)
InChIKeyMJPUUVIJLSCJEY-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.51
Rot. Bonds5

About 1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea

1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3003029) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3003029
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESS=C(NCCOc1ccccc1)Nc1nccs1
InChIInChI=1S/C12H13N3OS2/c17-11(15-12-14-7-9-18-12)13-6-8-16-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H2,13,14,15,17)
InChIKeyMJPUUVIJLSCJEY-UHFFFAOYSA-N
XLogP2.51
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea (CID 3003029) is 1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea is S=C(NCCOc1ccccc1)Nc1nccs1.
What is the InChIKey of 1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is MJPUUVIJLSCJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c17-11(15-12-14-7-9-18-12)13-6-8-16-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H2,13,14,15,17).
What are the key properties of 1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea?
1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 279.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3003029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).