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

C15H12Cl2N4O4S — CID 135533787

IUPAC1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/C15H12Cl2N4O4S/c1-25-13-6-10(21(23)24)4-8(14(13)22)7-18-20-15(26)19-12-3-2-9(16)5-11(12)17/h2-7,22H,1H3,(H2,19,20,26)/b18-7+
InChIKeyWZLBWJXCFPASDJ-CNHKJKLMSA-N
MW415.26 g/mol
LogP3.94
Rot. Bonds5

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

1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 135533787) has the molecular formula C15H12Cl2N4O4S and a molecular weight of 415.26 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID135533787
Molecular FormulaC15H12Cl2N4O4S
Molecular Weight415.26 g/mol
Exact Mass414.00
IUPAC Name1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1O
InChIInChI=1S/C15H12Cl2N4O4S/c1-25-13-6-10(21(23)24)4-8(14(13)22)7-18-20-15(26)19-12-3-2-9(16)5-11(12)17/h2-7,22H,1H3,(H2,19,20,26)/b18-7+
InChIKeyWZLBWJXCFPASDJ-CNHKJKLMSA-N
XLogP3.94
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-(2,4-dichlorophenyl)-3-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135650616
1-(2,4-Dichlorophenyl)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 3294773
(2E)-N-(2,4-dichlorophenyl)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinecarbothioamide
CID 135650626
1-(2,4-dichlorophenyl)-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 136764658
1-(2,4-Dichlorophenyl)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 1935178
1-(2,4-Dichlorophenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 1936018
(2-Hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 3558616
1-[(2-Hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3558617
(2-Hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3663074
1-[(2-Hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 3663075
1-(2,4-Dichlorophenyl)-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 3738490
1-Ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 3893092

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea (CID 135533787) is 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea is COc1cc([N+](=O)[O-])cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1O.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is WZLBWJXCFPASDJ-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H12Cl2N4O4S/c1-25-13-6-10(21(23)24)4-8(14(13)22)7-18-20-15(26)19-12-3-2-9(16)5-11(12)17/h2-7,22H,1H3,(H2,19,20,26)/b18-7+.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea?
1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 415.26 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 135533787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).