1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea

C15H12ClFN4O3S — CID 135776849

IUPAC1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)NCc2ccc(F)cc2)c1O
InChIInChI=1S/C15H12ClFN4O3S/c16-11-5-10(14(22)13(6-11)21(23)24)8-19-20-15(25)18-7-9-1-3-12(17)4-2-9/h1-6,8,22H,7H2,(H2,18,20,25)/b19-8+
InChIKeyCPIDSRDQHKKRAQ-UFWORHAWSA-N
MW382.80 g/mol
LogP3.09
Rot. Bonds5

About 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea

1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 135776849) has the molecular formula C15H12ClFN4O3S and a molecular weight of 382.80 g/mol. Its IUPAC name is 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID135776849
Molecular FormulaC15H12ClFN4O3S
Molecular Weight382.80 g/mol
Exact Mass382.03
IUPAC Name1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)NCc2ccc(F)cc2)c1O
InChIInChI=1S/C15H12ClFN4O3S/c16-11-5-10(14(22)13(6-11)21(23)24)8-19-20-15(25)18-7-9-1-3-12(17)4-2-9/h1-6,8,22H,7H2,(H2,18,20,25)/b19-8+
InChIKeyCPIDSRDQHKKRAQ-UFWORHAWSA-N
XLogP3.09
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 53.09
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

4-Chloro-2-[(E)-[(4-fluorophenyl)imino]methyl]-6-nitrophenol
CID 689458
4-Chloro-2-[(3-fluorophenyl)iminomethyl]-6-nitrophenol
CID 867230
4-chloro-2-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 135606995
Phenol, 2-nitro-6-(3-mercapto-5-phenyl-1,2,4-triazol-4-yl)iminomethyl-
CID 135495701
1-[(5-Chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 3494191
4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 3945885
4-Chloro-2-nitro-6-[[[2-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 4107927
4-Chloro-2-nitro-6-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 4416012
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 4455582
4-Chloro-2-[[(4-fluorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 4615262
4-Chloro-2-[[(2,4-difluorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 5091203
4-chloro-2-nitro-6-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenolate
CID 5638133

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (CID 135776849) is 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)NCc2ccc(F)cc2)c1O.
What is the InChIKey of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is CPIDSRDQHKKRAQ-UFWORHAWSA-N. The full InChI is InChI=1S/C15H12ClFN4O3S/c16-11-5-10(14(22)13(6-11)21(23)24)8-19-20-15(25)18-7-9-1-3-12(17)4-2-9/h1-6,8,22H,7H2,(H2,18,20,25)/b19-8+.
What are the key properties of 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 382.80 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 135776849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).