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

C25H22N4S — CID 4637384

IUPAC1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea
SMILESCC(C)(C)NC(=S)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1
InChIInChI=1S/C25H22N4S/c1-25(2,3)29-24(30)26-15-12-13-20-21(14-15)28-23-19-11-7-5-9-17(19)16-8-4-6-10-18(16)22(23)27-20/h4-14H,1-3H3,(H2,26,29,30)
InChIKeyPRLTZIHRFPAFTJ-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.17
Rot. Bonds1

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

1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea (PubChem CID 4637384) has the molecular formula C25H22N4S and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea.

Molecular Properties

Compound Name1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea
PubChem CID4637384
Molecular FormulaC25H22N4S
Molecular Weight410.55 g/mol
Exact Mass410.16
IUPAC Name1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea
SMILESCC(C)(C)NC(=S)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1
InChIInChI=1S/C25H22N4S/c1-25(2,3)29-24(30)26-15-12-13-20-21(14-15)28-23-19-11-7-5-9-17(19)16-8-4-6-10-18(16)22(23)27-20/h4-14H,1-3H3,(H2,26,29,30)
InChIKeyPRLTZIHRFPAFTJ-UHFFFAOYSA-N
XLogP6.17
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.17
H-Bond Donors ≤ 52
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-phenanthro[9,10-b]quinoxalin-11-ylthiourea
CID 3540148
1-tert-butyl-3-(2,3-dihydro-[1,4]dioxino[2,3-b]phenazin-8-yl)thiourea
CID 126001249
1-tert-butyl-3-(2,3-diphenylquinoxalin-6-yl)urea
CID 71295974
N-(4-methylphenyl)phenanthro[9,10-b]quinoxaline-11-carboxamide
CID 2857830
1-phenanthren-2-yl-3-[2-(propan-2-yldiazenyl)propan-2-yl]thiourea
CID 21387315
1-(4-bromo-3-methylphenyl)-3-tert-butylthiourea
CID 2797636
1,1-dimethyl-3-phenazin-2-ylthiourea
CID 3959074
N-phenylphenanthro[9,10-b]quinoxaline-11-carboxamide
CID 3107678
1-tert-butyl-3-(3,5-dimethylphenyl)thiourea
CID 8620651
1-anilino-3-(7,8-dimethoxyphenazin-2-yl)thiourea
CID 126000432
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
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-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea?
The IUPAC name of 1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea (CID 4637384) is 1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea.
What is the SMILES notation for 1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea?
The canonical SMILES for 1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea is CC(C)(C)NC(=S)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1.
What is the InChIKey of 1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea?
The InChIKey is PRLTZIHRFPAFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4S/c1-25(2,3)29-24(30)26-15-12-13-20-21(14-15)28-23-19-11-7-5-9-17(19)16-8-4-6-10-18(16)22(23)27-20/h4-14H,1-3H3,(H2,26,29,30).
What are the key properties of 1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea?
1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea has a molecular weight of 410.55 g/mol, XLogP of 6.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-phenanthro[9,10-b]quinoxalin-11-ylthiourea is sourced from PubChem (CID 4637384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).