1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea

C12H14N4OS — CID 2191601

IUPAC1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea
SMILESOCCCNC(=S)Nc1ccc2nccnc2c1
InChIInChI=1S/C12H14N4OS/c17-7-1-4-15-12(18)16-9-2-3-10-11(8-9)14-6-5-13-10/h2-3,5-6,8,17H,1,4,7H2,(H2,15,16,18)
InChIKeyXHGMOLPBWVULOQ-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.30
Rot. Bonds4

About 1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea

1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea (PubChem CID 2191601) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea
PubChem CID2191601
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea
SMILESOCCCNC(=S)Nc1ccc2nccnc2c1
InChIInChI=1S/C12H14N4OS/c17-7-1-4-15-12(18)16-9-2-3-10-11(8-9)14-6-5-13-10/h2-3,5-6,8,17H,1,4,7H2,(H2,15,16,18)
InChIKeyXHGMOLPBWVULOQ-UHFFFAOYSA-N
XLogP1.30
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.30
H-Bond Donors ≤ 53
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-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea?
The IUPAC name of 1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea (CID 2191601) is 1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea is OCCCNC(=S)Nc1ccc2nccnc2c1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea?
The InChIKey is XHGMOLPBWVULOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c17-7-1-4-15-12(18)16-9-2-3-10-11(8-9)14-6-5-13-10/h2-3,5-6,8,17H,1,4,7H2,(H2,15,16,18).
What are the key properties of 1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea?
1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea has a molecular weight of 262.34 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-quinoxalin-6-ylthiourea is sourced from PubChem (CID 2191601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).