1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea

C16H13ClF3N3OS — CID 135445487

IUPAC1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIInChI=1S/C16H13ClF3N3OS/c1-9(13-8-11(17)5-6-14(13)24)22-23-15(25)21-12-4-2-3-10(7-12)16(18,19)20/h2-8,24H,1H3,(H2,21,23,25)/b22-9+
InChIKeyMIFRQPHKVUWWQR-LSFURLLWSA-N
MW387.81 g/mol
LogP4.78
Rot. Bonds3

About 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 135445487) has the molecular formula C16H13ClF3N3OS and a molecular weight of 387.81 g/mol. Its IUPAC name is 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID135445487
Molecular FormulaC16H13ClF3N3OS
Molecular Weight387.81 g/mol
Exact Mass387.04
IUPAC Name1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESC/C(=N\NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIInChI=1S/C16H13ClF3N3OS/c1-9(13-8-11(17)5-6-14(13)24)22-23-15(25)21-12-4-2-3-10(7-12)16(18,19)20/h2-8,24H,1H3,(H2,21,23,25)/b22-9+
InChIKeyMIFRQPHKVUWWQR-LSFURLLWSA-N
XLogP4.78
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.81
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 135445487) is 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is C/C(=N\NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1O.
What is the InChIKey of 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MIFRQPHKVUWWQR-LSFURLLWSA-N. The full InChI is InChI=1S/C16H13ClF3N3OS/c1-9(13-8-11(17)5-6-14(13)24)22-23-15(25)21-12-4-2-3-10(7-12)16(18,19)20/h2-8,24H,1H3,(H2,21,23,25)/b22-9+.
What are the key properties of 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 387.81 g/mol, XLogP of 4.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 135445487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).