1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea

C13H12N4O2S — CID 87226985

IUPAC1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea
SMILESNc1ccc(NC(=S)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O2S/c14-9-5-7-10(8-6-9)15-13(20)16-11-3-1-2-4-12(11)17(18)19/h1-8H,14H2,(H2,15,16,20)
InChIKeyCCKCKLQVUZYYNP-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.99
Rot. Bonds3

About 1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea

1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea (PubChem CID 87226985) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea
PubChem CID87226985
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea
SMILESNc1ccc(NC(=S)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O2S/c14-9-5-7-10(8-6-9)15-13(20)16-11-3-1-2-4-12(11)17(18)19/h1-8H,14H2,(H2,15,16,20)
InChIKeyCCKCKLQVUZYYNP-UHFFFAOYSA-N
XLogP2.99
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
CID 8618828
2-(4-aminophenyl)-N-(2-nitrophenyl)acetamide
CID 43708294
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
CID 127594666
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934361
1,1-dimethyl-3-(2-nitrophenyl)thiourea
CID 60641037
1-[2-[(4-fluorophenyl)sulfonylamino]phenyl]-3-(2-nitrophenyl)thiourea
CID 25041264
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
1-(2-nitrophenyl)-3-[(Z)-(4-phenylphenyl)methylideneamino]thiourea
CID 7934346
4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2893880

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea (CID 87226985) is 1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea is Nc1ccc(NC(=S)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea?
The InChIKey is CCKCKLQVUZYYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-9-5-7-10(8-6-9)15-13(20)16-11-3-1-2-4-12(11)17(18)19/h1-8H,14H2,(H2,15,16,20).
What are the key properties of 1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea?
1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea has a molecular weight of 288.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 87226985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).