1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

C14H10Cl2N4O3S — CID 3294773

IUPAC1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(O)c(C=NNC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C14H10Cl2N4O3S/c15-9-1-3-12(11(16)6-9)18-14(24)19-17-7-8-5-10(20(22)23)2-4-13(8)21/h1-7,21H,(H2,18,19,24)
InChIKeyCVBMRBHBZOHUCX-UHFFFAOYSA-N
MW385.23 g/mol
LogP3.93
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea

1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 3294773) has the molecular formula C14H10Cl2N4O3S and a molecular weight of 385.23 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID3294773
Molecular FormulaC14H10Cl2N4O3S
Molecular Weight385.23 g/mol
Exact Mass383.99
IUPAC Name1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(O)c(C=NNC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C14H10Cl2N4O3S/c15-9-1-3-12(11(16)6-9)18-14(24)19-17-7-8-5-10(20(22)23)2-4-13(8)21/h1-7,21H,(H2,18,19,24)
InChIKeyCVBMRBHBZOHUCX-UHFFFAOYSA-N
XLogP3.93
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (CID 3294773) is 1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1ccc(O)c(C=NNC(=S)Nc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is CVBMRBHBZOHUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O3S/c15-9-1-3-12(11(16)6-9)18-14(24)19-17-7-8-5-10(20(22)23)2-4-13(8)21/h1-7,21H,(H2,18,19,24).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 385.23 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 3294773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).