1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea

C11H12BrN5S — CID 15020843

IUPAC1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea
SMILESNCCNC(=S)Nc1ccc2nccnc2c1Br
InChIInChI=1S/C11H12BrN5S/c12-9-7(17-11(18)16-4-3-13)1-2-8-10(9)15-6-5-14-8/h1-2,5-6H,3-4,13H2,(H2,16,17,18)
InChIKeyPKKDYWFVHATGII-UHFFFAOYSA-N
MW326.22 g/mol
LogP1.64
Rot. Bonds3

About 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea

1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea (PubChem CID 15020843) has the molecular formula C11H12BrN5S and a molecular weight of 326.22 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea
PubChem CID15020843
Molecular FormulaC11H12BrN5S
Molecular Weight326.22 g/mol
Exact Mass325.00
IUPAC Name1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea
SMILESNCCNC(=S)Nc1ccc2nccnc2c1Br
InChIInChI=1S/C11H12BrN5S/c12-9-7(17-11(18)16-4-3-13)1-2-8-10(9)15-6-5-14-8/h1-2,5-6H,3-4,13H2,(H2,16,17,18)
InChIKeyPKKDYWFVHATGII-UHFFFAOYSA-N
XLogP1.64
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea?
The IUPAC name of 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea (CID 15020843) is 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea.
What is the SMILES notation for 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea?
The canonical SMILES for 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea is NCCNC(=S)Nc1ccc2nccnc2c1Br.
What is the InChIKey of 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea?
The InChIKey is PKKDYWFVHATGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5S/c12-9-7(17-11(18)16-4-3-13)1-2-8-10(9)15-6-5-14-8/h1-2,5-6H,3-4,13H2,(H2,16,17,18).
What are the key properties of 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea?
1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea has a molecular weight of 326.22 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)thiourea is sourced from PubChem (CID 15020843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).