[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea

C9H9Cl2N3OS — CID 2803900

IUPAC[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C9H9Cl2N3OS/c1-4(13-14-9(12)16)6-2-5(10)3-7(11)8(6)15/h2-3,15H,1H3,(H3,12,14,16)
InChIKeyUYHNGSBAXPMDJP-UHFFFAOYSA-N
MW278.16 g/mol
LogP2.26
Rot. Bonds2

About [1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea

[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea (PubChem CID 2803900) has the molecular formula C9H9Cl2N3OS and a molecular weight of 278.16 g/mol. Its IUPAC name is [1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
PubChem CID2803900
Molecular FormulaC9H9Cl2N3OS
Molecular Weight278.16 g/mol
Exact Mass276.98
IUPAC Name[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C9H9Cl2N3OS/c1-4(13-14-9(12)16)6-2-5(10)3-7(11)8(6)15/h2-3,15H,1H3,(H3,12,14,16)
InChIKeyUYHNGSBAXPMDJP-UHFFFAOYSA-N
XLogP2.26
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.26
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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Related Compounds

2,4-dichloro-6-ethanehydrazonoylphenol
CID 135541682
4-chloro-N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 3299264
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 135676383
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-hydroxy-3-methylbenzamide
CID 137138457
1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 135854175
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-methylfuran-3-carboxamide
CID 137031048
2,4-dichloro-6-[(Z)-N-(dimethylamino)-C-methylcarbonimidoyl]phenol
CID 136912842
[1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 77059894
[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 139080292
2,4-dichloro-6-[N-(2-chloroethyl)-C-methylcarbonimidoyl]phenol
CID 136648944
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4258714
(3R)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817844

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of [1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea (CID 2803900) is [1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for [1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for [1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea is CC(=NNC(N)=S)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of [1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is UYHNGSBAXPMDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3OS/c1-4(13-14-9(12)16)6-2-5(10)3-7(11)8(6)15/h2-3,15H,1H3,(H3,12,14,16).
What are the key properties of [1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea?
[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 278.16 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 2803900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).