1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea

C17H14ClN7O4S — CID 135499176

IUPAC1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea
SMILESNNC(=S)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN7O4S/c18-9-4-5-11-12(7-9)21-16(27)14(20-11)13(23-24-17(30)22-19)15(26)8-2-1-3-10(6-8)25(28)29/h1-7,15,26H,19H2,(H,21,27)(H2,22,24,30)/b23-13+
InChIKeyOCLVLAOKHQSPDZ-YDZHTSKRSA-N
MW447.86 g/mol
LogP1.26
Rot. Bonds5

About 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea

1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea (PubChem CID 135499176) has the molecular formula C17H14ClN7O4S and a molecular weight of 447.86 g/mol. Its IUPAC name is 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea.

Molecular Properties

Compound Name1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea
PubChem CID135499176
Molecular FormulaC17H14ClN7O4S
Molecular Weight447.86 g/mol
Exact Mass447.05
IUPAC Name1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea
SMILESNNC(=S)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14ClN7O4S/c18-9-4-5-11-12(7-9)21-16(27)14(20-11)13(23-24-17(30)22-19)15(26)8-2-1-3-10(6-8)25(28)29/h1-7,15,26H,19H2,(H,21,27)(H2,22,24,30)/b23-13+
InChIKeyOCLVLAOKHQSPDZ-YDZHTSKRSA-N
XLogP1.26
TPSA171.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea?
The IUPAC name of 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea (CID 135499176) is 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea.
What is the SMILES notation for 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea?
The canonical SMILES for 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea is NNC(=S)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea?
The InChIKey is OCLVLAOKHQSPDZ-YDZHTSKRSA-N. The full InChI is InChI=1S/C17H14ClN7O4S/c18-9-4-5-11-12(7-9)21-16(27)14(20-11)13(23-24-17(30)22-19)15(26)8-2-1-3-10(6-8)25(28)29/h1-7,15,26H,19H2,(H,21,27)(H2,22,24,30)/b23-13+.
What are the key properties of 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea?
1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea has a molecular weight of 447.86 g/mol, XLogP of 1.26, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(3-nitrophenyl)ethylidene]amino]thiourea is sourced from PubChem (CID 135499176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).