1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea

C12H15Cl2N3O2S — CID 135502259

IUPAC1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H15Cl2N3O2S/c1-19-4-2-3-15-12(20)17-16-7-8-5-9(13)6-10(14)11(8)18/h5-7,18H,2-4H2,1H3,(H2,15,17,20)/b16-7+
InChIKeyVORGXWCQEJRSQU-FRKPEAEDSA-N
MW336.24 g/mol
LogP2.53
Rot. Bonds6

About 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea

1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (PubChem CID 135502259) has the molecular formula C12H15Cl2N3O2S and a molecular weight of 336.24 g/mol. Its IUPAC name is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
PubChem CID135502259
Molecular FormulaC12H15Cl2N3O2S
Molecular Weight336.24 g/mol
Exact Mass335.03
IUPAC Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H15Cl2N3O2S/c1-19-4-2-3-15-12(20)17-16-7-8-5-9(13)6-10(14)11(8)18/h5-7,18H,2-4H2,1H3,(H2,15,17,20)/b16-7+
InChIKeyVORGXWCQEJRSQU-FRKPEAEDSA-N
XLogP2.53
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(3,5-dichloro-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520573
N1-(tert-butyl)-2-(3,5-dichloro-2-hydroxybenzylidene)-1-methylhydrazine-1-carbothioamide
CID 135445518
1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135445516
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445523
1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445541
1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135452580
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(1-phenylethyl)thiourea
CID 135472958
1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135616085
1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea
CID 155555725
N1-Ethyl-2-(3,5-dichloro-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472962
1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135445517
1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 135846496

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (CID 135502259) is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The InChIKey is VORGXWCQEJRSQU-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H15Cl2N3O2S/c1-19-4-2-3-15-12(20)17-16-7-8-5-9(13)6-10(14)11(8)18/h5-7,18H,2-4H2,1H3,(H2,15,17,20)/b16-7+.
What are the key properties of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea has a molecular weight of 336.24 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 135502259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).