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

C14H21N4O3S+ — CID 135852452

IUPAC1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESOc1ccc(/C=N/NC(=S)NCC[NH+]2CCOCC2)cc1O
InChIInChI=1S/C14H20N4O3S/c19-12-2-1-11(9-13(12)20)10-16-17-14(22)15-3-4-18-5-7-21-8-6-18/h1-2,9-10,19-20H,3-8H2,(H2,15,17,22)/p+1/b16-10+
InChIKeySQXVEGIYCLPMSR-MHWRWJLKSA-O
MW325.41 g/mol
LogP-1.19
Rot. Bonds5

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

1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 135852452) has the molecular formula C14H21N4O3S+ and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID135852452
Molecular FormulaC14H21N4O3S+
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESOc1ccc(/C=N/NC(=S)NCC[NH+]2CCOCC2)cc1O
InChIInChI=1S/C14H20N4O3S/c19-12-2-1-11(9-13(12)20)10-16-17-14(22)15-3-4-18-5-7-21-8-6-18/h1-2,9-10,19-20H,3-8H2,(H2,15,17,22)/p+1/b16-10+
InChIKeySQXVEGIYCLPMSR-MHWRWJLKSA-O
XLogP-1.19
TPSA90.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135849463
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
1-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934130
N-ethyl-2-[2-methoxy-4-[(Z)-(2-morpholin-4-ium-4-ylethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 7934102
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 9411414
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8002045
1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9392607
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 9411481
1-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934096
1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689852
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 135577103

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 135852452) is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is Oc1ccc(/C=N/NC(=S)NCC[NH+]2CCOCC2)cc1O.
What is the InChIKey of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is SQXVEGIYCLPMSR-MHWRWJLKSA-O. The full InChI is InChI=1S/C14H20N4O3S/c19-12-2-1-11(9-13(12)20)10-16-17-14(22)15-3-4-18-5-7-21-8-6-18/h1-2,9-10,19-20H,3-8H2,(H2,15,17,22)/p+1/b16-10+.
What are the key properties of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 325.41 g/mol, XLogP of -1.19, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 135852452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).