1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea

C16H14N4S — CID 1485416

IUPAC1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea
SMILESCNC(=S)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIInChI=1S/C16H14N4S/c1-17-16(21)19-12-6-4-5-11(9-12)15-10-18-13-7-2-3-8-14(13)20-15/h2-10H,1H3,(H2,17,19,21)
InChIKeyLKPOXZKRWJOAIR-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.21
Rot. Bonds2

About 1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea

1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea (PubChem CID 1485416) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea
PubChem CID1485416
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea
SMILESCNC(=S)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIInChI=1S/C16H14N4S/c1-17-16(21)19-12-6-4-5-11(9-12)15-10-18-13-7-2-3-8-14(13)20-15/h2-10H,1H3,(H2,17,19,21)
InChIKeyLKPOXZKRWJOAIR-UHFFFAOYSA-N
XLogP3.21
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Aminoquinoline
CID 11359
8-Quinolinamine, 4-methyl-
CID 97374
AG1295
CID 2048
(2E)-3-Phenyl-N-(2,2,2-trichloro-1-(((8-quinolinylamino)thioxomethyl)amino)ethyl)-2-propenamide
CID 5717801
3-(2-Quinoxalinyl)aniline
CID 807264
1-Methyl-3-quinolin-8-ylurea
CID 250561
4-(Quinoxalin-2-yl)aniline
CID 761862
1-(2,5-Dimethylphenyl)-3-pyridin-3-ylthiourea
CID 714504
1-Benzyl-1-propan-2-yl-3-pyridin-3-ylthiourea
CID 715438
N-[3-(quinoxalin-2-yl)phenyl]methanesulfonamide
CID 1485426
N-(2-phenylethyl)-N'-3-quinolinylthiourea
CID 2235236
1-(Pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883359

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea?
The IUPAC name of 1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea (CID 1485416) is 1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea.
What is the SMILES notation for 1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea?
The canonical SMILES for 1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea is CNC(=S)Nc1cccc(-c2cnc3ccccc3n2)c1.
What is the InChIKey of 1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea?
The InChIKey is LKPOXZKRWJOAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-17-16(21)19-12-6-4-5-11(9-12)15-10-18-13-7-2-3-8-14(13)20-15/h2-10H,1H3,(H2,17,19,21).
What are the key properties of 1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea?
1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea has a molecular weight of 294.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-quinoxalin-2-ylphenyl)thiourea is sourced from PubChem (CID 1485416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).