1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C18H27N4O2S+ — CID 135689852

IUPAC1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCc1ccc(O)c2c1CCC/C2=N\NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C18H26N4O2S/c1-13-5-6-16(23)17-14(13)3-2-4-15(17)20-21-18(25)19-7-8-22-9-11-24-12-10-22/h5-6,23H,2-4,7-12H2,1H3,(H2,19,21,25)/p+1/b20-15+
InChIKeyRCVOGXGUJYGNTL-HMMYKYKNSA-O
MW363.51 g/mol
LogP0.12
Rot. Bonds4

About 1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 135689852) has the molecular formula C18H27N4O2S+ and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID135689852
Molecular FormulaC18H27N4O2S+
Molecular Weight363.51 g/mol
Exact Mass363.18
IUPAC Name1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCc1ccc(O)c2c1CCC/C2=N\NC(=S)NCC[NH+]1CCOCC1
InChIInChI=1S/C18H26N4O2S/c1-13-5-6-16(23)17-14(13)3-2-4-15(17)20-21-18(25)19-7-8-22-9-11-24-12-10-22/h5-6,23H,2-4,7-12H2,1H3,(H2,19,21,25)/p+1/b20-15+
InChIKeyRCVOGXGUJYGNTL-HMMYKYKNSA-O
XLogP0.12
TPSA70.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978926
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135852452
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135849463
1-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934244
1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934242
1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411326
1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689874
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934124
4-amino-N-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]benzamide
CID 135622319
4-ethoxy-N-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]benzamide
CID 135577256
2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide
CID 7349244

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 135689852) is 1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is Cc1ccc(O)c2c1CCC/C2=N\NC(=S)NCC[NH+]1CCOCC1.
What is the InChIKey of 1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is RCVOGXGUJYGNTL-HMMYKYKNSA-O. The full InChI is InChI=1S/C18H26N4O2S/c1-13-5-6-16(23)17-14(13)3-2-4-15(17)20-21-18(25)19-7-8-22-9-11-24-12-10-22/h5-6,23H,2-4,7-12H2,1H3,(H2,19,21,25)/p+1/b20-15+.
What are the key properties of 1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 363.51 g/mol, XLogP of 0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(8-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 135689852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).