1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea

C27H22N6S — CID 1329609

IUPAC1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1C
InChIInChI=1S/C27H22N6S/c1-17-9-10-19(15-18(17)2)30-27(34)31-20-11-12-21-24(16-20)33-26(23-8-4-6-14-29-23)25(32-21)22-7-3-5-13-28-22/h3-16H,1-2H3,(H2,30,31,34)
InChIKeyBGXBSWUCCSBLAW-UHFFFAOYSA-N
MW462.58 g/mol
LogP6.18
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea

1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea (PubChem CID 1329609) has the molecular formula C27H22N6S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea
PubChem CID1329609
Molecular FormulaC27H22N6S
Molecular Weight462.58 g/mol
Exact Mass462.16
IUPAC Name1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1C
InChIInChI=1S/C27H22N6S/c1-17-9-10-19(15-18(17)2)30-27(34)31-20-11-12-21-24(16-20)33-26(23-8-4-6-14-29-23)25(32-21)22-7-3-5-13-28-22/h3-16H,1-2H3,(H2,30,31,34)
InChIKeyBGXBSWUCCSBLAW-UHFFFAOYSA-N
XLogP6.18
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea (CID 1329609) is 1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea is Cc1ccc(NC(=S)Nc2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea?
The InChIKey is BGXBSWUCCSBLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6S/c1-17-9-10-19(15-18(17)2)30-27(34)31-20-11-12-21-24(16-20)33-26(23-8-4-6-14-29-23)25(32-21)22-7-3-5-13-28-22/h3-16H,1-2H3,(H2,30,31,34).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea?
1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea has a molecular weight of 462.58 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(2,3-dipyridin-2-ylquinoxalin-6-yl)thiourea is sourced from PubChem (CID 1329609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).