1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea

C17H22N4S — CID 798121

IUPAC1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea
SMILESCc1nc2ccc(NC(=S)NC3CCCCC3)cc2nc1C
InChIInChI=1S/C17H22N4S/c1-11-12(2)19-16-10-14(8-9-15(16)18-11)21-17(22)20-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H2,20,21,22)
InChIKeyNYVGOFYAODJIEV-UHFFFAOYSA-N
MW314.46 g/mol
LogP3.87
Rot. Bonds2

About 1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea

1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea (PubChem CID 798121) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea
PubChem CID798121
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea
SMILESCc1nc2ccc(NC(=S)NC3CCCCC3)cc2nc1C
InChIInChI=1S/C17H22N4S/c1-11-12(2)19-16-10-14(8-9-15(16)18-11)21-17(22)20-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H2,20,21,22)
InChIKeyNYVGOFYAODJIEV-UHFFFAOYSA-N
XLogP3.87
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.87
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

2,3-Diaminophenazine
CID 410099
2,3-Dimethylquinoxalin-6-amine
CID 146053
Phenazinium, 2-amino-8-(dimethylamino)-10-phenyl-, chloride (1:1)
CID 75442
Methylene Violet 3RAX
CID 2733867
1,3-Diamino-5-methylphenazinium chloride
CID 14132
N-(2,3-dimethyl-6-quinoxalinyl)-1-pyrrolidinecarbothioamide
CID 797642
1,1-Di(propan-2-yl)-3-quinoxalin-6-ylurea
CID 798077
N-6-quinoxalinyl-1-pyrrolidinecarbothioamide
CID 798100
2,3-Diethyl-6-(4-methyl-1-piperazinyl)quinoxaline
CID 1491637
N-(2,3-dimethyl-6-quinoxalinyl)-4-morpholinecarbothioamide
CID 2215747
2,7-Diaminophenazine
CID 114754
2,8-Phenazinediamine
CID 146088

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea (CID 798121) is 1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea is Cc1nc2ccc(NC(=S)NC3CCCCC3)cc2nc1C.
What is the InChIKey of 1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea?
The InChIKey is NYVGOFYAODJIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-11-12(2)19-16-10-14(8-9-15(16)18-11)21-17(22)20-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea?
1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea has a molecular weight of 314.46 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea is sourced from PubChem (CID 798121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).