1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea

C17H16ClF2N3O2S2 — CID 135887322

IUPAC1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESCCOc1cc(/C=N\NC(=S)Nc2ccc(SC(F)F)cc2)cc(Cl)c1O
InChIInChI=1S/C17H16ClF2N3O2S2/c1-2-25-14-8-10(7-13(18)15(14)24)9-21-23-17(26)22-11-3-5-12(6-4-11)27-16(19)20/h3-9,16,24H,2H2,1H3,(H2,22,23,26)/b21-9-
InChIKeyPCTDYRDEWUSBBX-NKVSQWTQSA-N
MW431.92 g/mol
LogP5.08
Rot. Bonds7

About 1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea

1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (PubChem CID 135887322) has the molecular formula C17H16ClF2N3O2S2 and a molecular weight of 431.92 g/mol. Its IUPAC name is 1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
PubChem CID135887322
Molecular FormulaC17H16ClF2N3O2S2
Molecular Weight431.92 g/mol
Exact Mass431.03
IUPAC Name1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESCCOc1cc(/C=N\NC(=S)Nc2ccc(SC(F)F)cc2)cc(Cl)c1O
InChIInChI=1S/C17H16ClF2N3O2S2/c1-2-25-14-8-10(7-13(18)15(14)24)9-21-23-17(26)22-11-3-5-12(6-4-11)27-16(19)20/h3-9,16,24H,2H2,1H3,(H2,22,23,26)/b21-9-
InChIKeyPCTDYRDEWUSBBX-NKVSQWTQSA-N
XLogP5.08
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Related Compounds

[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 4542145
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 137079049
1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508576
tert-butyl N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 136831624
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 137078963
1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 5053307
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135643375
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 137156032
(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 137138694
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137085188
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789438
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 137168718

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (CID 135887322) is 1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is CCOc1cc(/C=N\NC(=S)Nc2ccc(SC(F)F)cc2)cc(Cl)c1O.
What is the InChIKey of 1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is PCTDYRDEWUSBBX-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H16ClF2N3O2S2/c1-2-25-14-8-10(7-13(18)15(14)24)9-21-23-17(26)22-11-3-5-12(6-4-11)27-16(19)20/h3-9,16,24H,2H2,1H3,(H2,22,23,26)/b21-9-.
What are the key properties of 1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 431.92 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 135887322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).