1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

C14H18Cl2N4O2S — CID 135731420

IUPAC1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESOc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NCCN1CCOCC1
InChIInChI=1S/C14H18Cl2N4O2S/c15-11-7-10(13(21)12(16)8-11)9-18-19-14(23)17-1-2-20-3-5-22-6-4-20/h7-9,21H,1-6H2,(H2,17,19,23)/b18-9+
InChIKeySJKDNFNSEAOXLN-GIJQJNRQSA-N
MW377.30 g/mol
LogP1.83
Rot. Bonds5

About 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 135731420) has the molecular formula C14H18Cl2N4O2S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID135731420
Molecular FormulaC14H18Cl2N4O2S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESOc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NCCN1CCOCC1
InChIInChI=1S/C14H18Cl2N4O2S/c15-11-7-10(13(21)12(16)8-11)9-18-19-14(23)17-1-2-20-3-5-22-6-4-20/h7-9,21H,1-6H2,(H2,17,19,23)/b18-9+
InChIKeySJKDNFNSEAOXLN-GIJQJNRQSA-N
XLogP1.83
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135433240
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 137077970
1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508502
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
1-[(2-iodophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2402954
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508469
1-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 2798082
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445523
1-[(E)-(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6902586
1-[(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2364737
1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-[4-[3-[[(Z)-(2,4-dichlorophenyl)methylideneamino]carbamothioylamino]propyl]piperazin-1-yl]propyl]thiourea
CID 54606078

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 135731420) is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is SJKDNFNSEAOXLN-GIJQJNRQSA-N. The full InChI is InChI=1S/C14H18Cl2N4O2S/c15-11-7-10(13(21)12(16)8-11)9-18-19-14(23)17-1-2-20-3-5-22-6-4-20/h7-9,21H,1-6H2,(H2,17,19,23)/b18-9+.
What are the key properties of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 377.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 135731420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).