1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

C14H20N4O3S — CID 135433240

IUPAC1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESOc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O
InChIInChI=1S/C14H20N4O3S/c19-12-3-1-2-11(13(12)20)10-16-17-14(22)15-4-5-18-6-8-21-9-7-18/h1-3,10,19-20H,4-9H2,(H2,15,17,22)/b16-10+
InChIKeyBKMPLPYINULWHA-MHWRWJLKSA-N
MW324.41 g/mol
LogP0.23
Rot. Bonds5

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

1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 135433240) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID135433240
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESOc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O
InChIInChI=1S/C14H20N4O3S/c19-12-3-1-2-11(13(12)20)10-16-17-14(22)15-4-5-18-6-8-21-9-7-18/h1-3,10,19-20H,4-9H2,(H2,15,17,22)/b16-10+
InChIKeyBKMPLPYINULWHA-MHWRWJLKSA-N
XLogP0.23
TPSA89.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-iodophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2402954
1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508506
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135731420
1-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508502
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)-(3-methoxy-2-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508432
1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 9411411
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411568
1-(2-morpholin-4-ylethyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934173
1-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135612451

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 135433240) is 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is Oc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O.
What is the InChIKey of 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is BKMPLPYINULWHA-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H20N4O3S/c19-12-3-1-2-11(13(12)20)10-16-17-14(22)15-4-5-18-6-8-21-9-7-18/h1-3,10,19-20H,4-9H2,(H2,15,17,22)/b16-10+.
What are the key properties of 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 324.41 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 135433240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).