1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

C14H11ClN4O3S — CID 135689879

IUPAC1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C14H11ClN4O3S/c15-10-5-6-13(20)9(7-10)8-16-18-14(23)17-11-3-1-2-4-12(11)19(21)22/h1-8,20H,(H2,17,18,23)/b16-8+
InChIKeyAOEACFVYHHRGKN-LZYBPNLTSA-N
MW350.79 g/mol
LogP3.27
Rot. Bonds4

About 1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea

1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (PubChem CID 135689879) has the molecular formula C14H11ClN4O3S and a molecular weight of 350.79 g/mol. Its IUPAC name is 1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
PubChem CID135689879
Molecular FormulaC14H11ClN4O3S
Molecular Weight350.79 g/mol
Exact Mass350.02
IUPAC Name1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C14H11ClN4O3S/c15-10-5-6-13(20)9(7-10)8-16-18-14(23)17-11-3-1-2-4-12(11)19(21)22/h1-8,20H,(H2,17,18,23)/b16-8+
InChIKeyAOEACFVYHHRGKN-LZYBPNLTSA-N
XLogP3.27
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 53.27
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

1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
CID 127594666
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934361
4-chloro-2-[2-(2-nitroanilino)ethyliminomethyl]phenol
CID 135787773
1-(2,4-dichlorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135650606
1-(2-nitrophenyl)-3-[(Z)-(4-phenylphenyl)methylideneamino]thiourea
CID 7934346
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 4525471
1-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-quinolin-8-ylthiourea
CID 136766500
1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea
CID 135469501
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135731002
1-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 6010282
1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
CID 8618828
3-[[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 136851899

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea (CID 135689879) is 1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of 1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
The InChIKey is AOEACFVYHHRGKN-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H11ClN4O3S/c15-10-5-6-13(20)9(7-10)8-16-18-14(23)17-11-3-1-2-4-12(11)19(21)22/h1-8,20H,(H2,17,18,23)/b16-8+.
What are the key properties of 1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea?
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea has a molecular weight of 350.79 g/mol, XLogP of 3.27, 4 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-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 135689879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).