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

C14H10Cl2N4O3S — CID 135650616

IUPAC1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/NC(=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)/b17-7+
InChIKeyCVBMRBHBZOHUCX-REZTVBANSA-N
MW385.23 g/mol
LogP3.93
Rot. Bonds4

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

1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 135650616) has the molecular formula C14H10Cl2N4O3S and a molecular weight of 385.23 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID135650616
Molecular FormulaC14H10Cl2N4O3S
Molecular Weight385.23 g/mol
Exact Mass383.99
IUPAC Name1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/NC(=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)/b17-7+
InChIKeyCVBMRBHBZOHUCX-REZTVBANSA-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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Related Compounds

2-Hydroxybenzaldehyde N-(3-chlorophenyl)thiosemicarbazone
CID 135473135
1-(3,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 162674606
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 135612488
1-(4-chlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136045852
1-(2-chlorophenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 136045853
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 136194719
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-5-nitro-phenyl)methyleneamino]thiourea
CID 135429822
1-(4-fluorophenyl)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135460334
1-(2,4-Dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 3294773
2-hydroxy-5-nitro-3-methoxybenzaldehyde N-(2,4-dichlorophenyl)thiosemicarbazone
CID 135533787
1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 2730393
1-(4-Fluorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 4232341

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea (CID 135650616) is 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is CVBMRBHBZOHUCX-REZTVBANSA-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)/b17-7+.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
1-(2,4-dichlorophenyl)-3-[(E)-(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-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 135650616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).