1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea

C23H18N4S — CID 3540148

IUPAC1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea
SMILESCN(C)C(=S)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1
InChIInChI=1S/C23H18N4S/c1-27(2)23(28)24-14-11-12-19-20(13-14)26-22-18-10-6-4-8-16(18)15-7-3-5-9-17(15)21(22)25-19/h3-13H,1-2H3,(H,24,28)
InChIKeyZYNCDGDXNHGNML-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.35
Rot. Bonds1

About 1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea

1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea (PubChem CID 3540148) has the molecular formula C23H18N4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea
PubChem CID3540148
Molecular FormulaC23H18N4S
Molecular Weight382.49 g/mol
Exact Mass382.13
IUPAC Name1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea
SMILESCN(C)C(=S)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1
InChIInChI=1S/C23H18N4S/c1-27(2)23(28)24-14-11-12-19-20(13-14)26-22-18-10-6-4-8-16(18)15-7-3-5-9-17(15)21(22)25-19/h3-13H,1-2H3,(H,24,28)
InChIKeyZYNCDGDXNHGNML-UHFFFAOYSA-N
XLogP5.35
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3-phenazin-2-ylthiourea
CID 3959074
1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea
CID 4637384
N-(4-methylphenyl)phenanthro[9,10-b]quinoxaline-11-carboxamide
CID 2857830
2-[4-(dimethylcarbamoyl)-2-pyridinyl]-N-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylpyridine-4-carboxamide
CID 102007967
N-phenylphenanthro[9,10-b]quinoxaline-11-carboxamide
CID 3107678
3-acridin-3-yl-1-methyl-1-phenylthiourea
CID 3660243
3-(3-chlorophenyl)-1,1-dimethylthiourea
CID 3667583
N-phenazin-2-ylbutanamide
CID 73349412
phenanthro[9,10-b]quinoxalin-11-yl(phenyl)methanone
CID 3122495
1-(2-chlorophenyl)-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea
CID 126339621
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
CID 126004026

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea?
The IUPAC name of 1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea (CID 3540148) is 1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea.
What is the SMILES notation for 1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea?
The canonical SMILES for 1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea is CN(C)C(=S)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1.
What is the InChIKey of 1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea?
The InChIKey is ZYNCDGDXNHGNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4S/c1-27(2)23(28)24-14-11-12-19-20(13-14)26-22-18-10-6-4-8-16(18)15-7-3-5-9-17(15)21(22)25-19/h3-13H,1-2H3,(H,24,28).
What are the key properties of 1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea?
1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea has a molecular weight of 382.49 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea is sourced from PubChem (CID 3540148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).