[1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea

C14H12Cl2N4OS — CID 2746725

IUPAC[1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C14H12Cl2N4OS/c1-8(19-20-14(17)22)9-2-4-10(5-3-9)21-13-11(15)6-18-7-12(13)16/h2-7H,1H3,(H3,17,20,22)
InChIKeyZAKRNKMZQWVQEU-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.74
Rot. Bonds4

About [1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea

[1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea (PubChem CID 2746725) has the molecular formula C14H12Cl2N4OS and a molecular weight of 355.25 g/mol. Its IUPAC name is [1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea
PubChem CID2746725
Molecular FormulaC14H12Cl2N4OS
Molecular Weight355.25 g/mol
Exact Mass354.01
IUPAC Name[1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIInChI=1S/C14H12Cl2N4OS/c1-8(19-20-14(17)22)9-2-4-10(5-3-9)21-13-11(15)6-18-7-12(13)16/h2-7H,1H3,(H3,17,20,22)
InChIKeyZAKRNKMZQWVQEU-UHFFFAOYSA-N
XLogP3.74
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

[1-(4-propoxyphenyl)ethylideneamino]thiourea
CID 4529421
[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
CID 166735098
[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
CID 5397680
[(Z)-1-(4-iodophenyl)ethylideneamino]thiourea
CID 103600904
[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]ethylideneamino]thiourea
CID 2746276
(1-phenylethylideneamino)thiourea
CID 912962
[1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 77059894
[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 139080292
[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292
[(Z)-1-(6-methyl-3-pyridinyl)ethylideneamino]thiourea
CID 5370842
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
[(Z)-1-(4-nonoxyphenyl)ethylideneamino]thiourea
CID 6242832

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea?
The IUPAC name of [1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea (CID 2746725) is [1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea.
What is the SMILES notation for [1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea?
The canonical SMILES for [1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea is CC(=NNC(N)=S)c1ccc(Oc2c(Cl)cncc2Cl)cc1.
What is the InChIKey of [1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea?
The InChIKey is ZAKRNKMZQWVQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4OS/c1-8(19-20-14(17)22)9-2-4-10(5-3-9)21-13-11(15)6-18-7-12(13)16/h2-7H,1H3,(H3,17,20,22).
What are the key properties of [1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea?
[1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea has a molecular weight of 355.25 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3,5-dichloro-4-pyridinyl)oxy]phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 2746725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).