1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea

C21H19N5O2S — CID 126000432

IUPAC1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea
SMILESCOc1cc2nc3ccc(NC(=S)NNc4ccccc4)cc3nc2cc1OC
InChIInChI=1S/C21H19N5O2S/c1-27-19-11-17-18(12-20(19)28-2)24-16-10-14(8-9-15(16)23-17)22-21(29)26-25-13-6-4-3-5-7-13/h3-12,25H,1-2H3,(H2,22,26,29)
InChIKeyFZQDHCWEJUWATH-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.11
Rot. Bonds5

About 1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea

1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea (PubChem CID 126000432) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea.

Molecular Properties

Compound Name1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea
PubChem CID126000432
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea
SMILESCOc1cc2nc3ccc(NC(=S)NNc4ccccc4)cc3nc2cc1OC
InChIInChI=1S/C21H19N5O2S/c1-27-19-11-17-18(12-20(19)28-2)24-16-10-14(8-9-15(16)23-17)22-21(29)26-25-13-6-4-3-5-7-13/h3-12,25H,1-2H3,(H2,22,26,29)
InChIKeyFZQDHCWEJUWATH-UHFFFAOYSA-N
XLogP4.11
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
N-(7,8-dimethoxyphenazin-2-yl)thiomorpholine-4-carbothioamide
CID 126001921
1,1-dimethyl-3-phenazin-2-ylthiourea
CID 3959074
1-(4-chloroanilino)-3-(4-methoxyphenyl)thiourea
CID 8619679
1-(4-methylsulfonylanilino)-3-phenylthiourea
CID 71897108
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
CID 9216358
1-benzyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
CID 126004026
1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea
CID 4637384

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea?
The IUPAC name of 1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea (CID 126000432) is 1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea.
What is the SMILES notation for 1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea?
The canonical SMILES for 1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea is COc1cc2nc3ccc(NC(=S)NNc4ccccc4)cc3nc2cc1OC.
What is the InChIKey of 1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea?
The InChIKey is FZQDHCWEJUWATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-27-19-11-17-18(12-20(19)28-2)24-16-10-14(8-9-15(16)23-17)22-21(29)26-25-13-6-4-3-5-7-13/h3-12,25H,1-2H3,(H2,22,26,29).
What are the key properties of 1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea?
1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea has a molecular weight of 405.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea is sourced from PubChem (CID 126000432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).