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

C13H15Cl2N3OS — CID 135445516

IUPAC1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NC1CCCC1
InChIInChI=1S/C13H15Cl2N3OS/c14-9-5-8(12(19)11(15)6-9)7-16-18-13(20)17-10-3-1-2-4-10/h5-7,10,19H,1-4H2,(H2,17,18,20)/b16-7+
InChIKeyNKRSLEJKOQPIFX-FRKPEAEDSA-N
MW332.26 g/mol
LogP3.44
Rot. Bonds3

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

1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135445516) has the molecular formula C13H15Cl2N3OS and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135445516
Molecular FormulaC13H15Cl2N3OS
Molecular Weight332.26 g/mol
Exact Mass331.03
IUPAC Name1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
SMILESOc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NC1CCCC1
InChIInChI=1S/C13H15Cl2N3OS/c14-9-5-8(12(19)11(15)6-9)7-16-18-13(20)17-10-3-1-2-4-10/h5-7,10,19H,1-4H2,(H2,17,18,20)/b16-7+
InChIKeyNKRSLEJKOQPIFX-FRKPEAEDSA-N
XLogP3.44
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.44
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

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-[(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
1-cyclopropyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 172434646

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea (CID 135445516) is 1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea is Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is NKRSLEJKOQPIFX-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H15Cl2N3OS/c14-9-5-8(12(19)11(15)6-9)7-16-18-13(20)17-10-3-1-2-4-10/h5-7,10,19H,1-4H2,(H2,17,18,20)/b16-7+.
What are the key properties of 1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 332.26 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135445516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).