1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea

C27H21N5O2S — CID 127036022

IUPAC1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea
SMILESCc1ccc2nc3ccccc3c(Nc3ccc(NC(=S)Nc4ccc([N+](=O)[O-])cc4)cc3)c2c1
InChIInChI=1S/C27H21N5O2S/c1-17-6-15-25-23(16-17)26(22-4-2-3-5-24(22)31-25)28-18-7-9-19(10-8-18)29-27(35)30-20-11-13-21(14-12-20)32(33)34/h2-16H,1H3,(H,28,31)(H2,29,30,35)
InChIKeyZQMJIQWILGLZQC-UHFFFAOYSA-N
MW479.57 g/mol
LogP7.16
Rot. Bonds5

About 1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea

1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea (PubChem CID 127036022) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea
PubChem CID127036022
Molecular FormulaC27H21N5O2S
Molecular Weight479.57 g/mol
Exact Mass479.14
IUPAC Name1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea
SMILESCc1ccc2nc3ccccc3c(Nc3ccc(NC(=S)Nc4ccc([N+](=O)[O-])cc4)cc3)c2c1
InChIInChI=1S/C27H21N5O2S/c1-17-6-15-25-23(16-17)26(22-4-2-3-5-24(22)31-25)28-18-7-9-19(10-8-18)29-27(35)30-20-11-13-21(14-12-20)32(33)34/h2-16H,1H3,(H,28,31)(H2,29,30,35)
InChIKeyZQMJIQWILGLZQC-UHFFFAOYSA-N
XLogP7.16
TPSA92.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

4-methyl-N-[4-[(2-methylacridin-9-yl)amino]phenyl]benzenesulfonamide
CID 127036796
1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea
CID 127037161
N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
CID 1187236
2-[(2-nitroacridin-9-yl)amino]benzoic acid
CID 12524879
1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-(4-nitrophenyl)thiourea
CID 171350748
2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide
CID 29195167
2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470087
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea (CID 127036022) is 1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea is Cc1ccc2nc3ccccc3c(Nc3ccc(NC(=S)Nc4ccc([N+](=O)[O-])cc4)cc3)c2c1.
What is the InChIKey of 1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is ZQMJIQWILGLZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c1-17-6-15-25-23(16-17)26(22-4-2-3-5-24(22)31-25)28-18-7-9-19(10-8-18)29-27(35)30-20-11-13-21(14-12-20)32(33)34/h2-16H,1H3,(H,28,31)(H2,29,30,35).
What are the key properties of 1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea?
1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 479.57 g/mol, XLogP of 7.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 127036022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).