1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea

C22H19N5S — CID 2331057

IUPAC1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea
SMILESCc1ccc(-c2nc3ccccc3nc2NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C22H19N5S/c1-15-11-13-16(14-12-15)20-21(25-19-10-6-5-9-18(19)24-20)26-27-22(28)23-17-7-3-2-4-8-17/h2-14H,1H3,(H,25,26)(H2,23,27,28)
InChIKeyWIZYSLRBYKGHFO-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.92
Rot. Bonds4

About 1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea

1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea (PubChem CID 2331057) has the molecular formula C22H19N5S and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea
PubChem CID2331057
Molecular FormulaC22H19N5S
Molecular Weight385.50 g/mol
Exact Mass385.14
IUPAC Name1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea
SMILESCc1ccc(-c2nc3ccccc3nc2NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C22H19N5S/c1-15-11-13-16(14-12-15)20-21(25-19-10-6-5-9-18(19)24-20)26-27-22(28)23-17-7-3-2-4-8-17/h2-14H,1H3,(H,25,26)(H2,23,27,28)
InChIKeyWIZYSLRBYKGHFO-UHFFFAOYSA-N
XLogP4.92
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-[(7-methyl-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea
CID 91927994
1-butyl-3-[(3-phenylquinoxalin-2-yl)amino]thiourea
CID 10545897
1-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]amino]-3-(4-methylphenyl)thiourea
CID 15628886
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
2-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]ethanol
CID 23910902
3-phenyl-N-(4-phenylphenyl)quinoxalin-2-amine
CID 166918238
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-[(7-chloro-4-phenylquinazolin-2-yl)amino]-3-phenylthiourea
CID 100750673
1-(methylamino)-3-phenylthiourea
CID 13456646
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea (CID 2331057) is 1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea is Cc1ccc(-c2nc3ccccc3nc2NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea?
The InChIKey is WIZYSLRBYKGHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5S/c1-15-11-13-16(14-12-15)20-21(25-19-10-6-5-9-18(19)24-20)26-27-22(28)23-17-7-3-2-4-8-17/h2-14H,1H3,(H,25,26)(H2,23,27,28).
What are the key properties of 1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea?
1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea has a molecular weight of 385.50 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]-3-phenylthiourea is sourced from PubChem (CID 2331057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).