1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

C18H24N3O2S+ — CID 8617117

IUPAC1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESOc1cccc2c(NC(=S)NCCC[NH+]3CCOCC3)cccc12
InChIInChI=1S/C18H23N3O2S/c22-17-7-2-4-14-15(17)5-1-6-16(14)20-18(24)19-8-3-9-21-10-12-23-13-11-21/h1-2,4-7,22H,3,8-13H2,(H2,19,20,24)/p+1
InChIKeyNROHTRDDDPZWRV-UHFFFAOYSA-O
MW346.48 g/mol
LogP1.14
Rot. Bonds5

About 1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 8617117) has the molecular formula C18H24N3O2S+ and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID8617117
Molecular FormulaC18H24N3O2S+
Molecular Weight346.48 g/mol
Exact Mass346.16
IUPAC Name1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESOc1cccc2c(NC(=S)NCCC[NH+]3CCOCC3)cccc12
InChIInChI=1S/C18H23N3O2S/c22-17-7-2-4-14-15(17)5-1-6-16(14)20-18(24)19-8-3-9-21-10-12-23-13-11-21/h1-2,4-7,22H,3,8-13H2,(H2,19,20,24)/p+1
InChIKeyNROHTRDDDPZWRV-UHFFFAOYSA-O
XLogP1.14
TPSA57.96 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8617118
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea
CID 8683726
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7210075
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8788525
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802
2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate
CID 8684647
2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium
CID 8617103
1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2108551
1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4068765

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 8617117) is 1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is Oc1cccc2c(NC(=S)NCCC[NH+]3CCOCC3)cccc12.
What is the InChIKey of 1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is NROHTRDDDPZWRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O2S/c22-17-7-2-4-14-15(17)5-1-6-16(14)20-18(24)19-8-3-9-21-10-12-23-13-11-21/h1-2,4-7,22H,3,8-13H2,(H2,19,20,24)/p+1.
What are the key properties of 1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 346.48 g/mol, XLogP of 1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 8617117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).