1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C19H32N3O3S+ — CID 8660333

IUPAC1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCCOc1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1OCCC
InChIInChI=1S/C19H31N3O3S/c1-3-11-24-17-6-5-16(15-18(17)25-12-4-2)21-19(26)20-7-8-22-9-13-23-14-10-22/h5-6,15H,3-4,7-14H2,1-2H3,(H2,20,21,26)/p+1
InChIKeyXLSATBFGCHIREZ-UHFFFAOYSA-O
MW382.55 g/mol
LogP1.47
Rot. Bonds10

About 1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 8660333) has the molecular formula C19H32N3O3S+ and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID8660333
Molecular FormulaC19H32N3O3S+
Molecular Weight382.55 g/mol
Exact Mass382.22
IUPAC Name1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCCOc1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1OCCC
InChIInChI=1S/C19H31N3O3S/c1-3-11-24-17-6-5-16(15-18(17)25-12-4-2)21-19(26)20-7-8-22-9-13-23-14-10-22/h5-6,15H,3-4,7-14H2,1-2H3,(H2,20,21,26)/p+1
InChIKeyXLSATBFGCHIREZ-UHFFFAOYSA-O
XLogP1.47
TPSA56.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8660334
1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea
CID 8683726
1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
CID 8618793
1-benzyl-3-(3,4-dipropoxyphenyl)thiourea
CID 8660330
1-(4-methyl-3-nitrophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8620193
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802
1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8660360
butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate
CID 8625065
N-(3,4-dipropoxyphenyl)oxane-4-carboxamide
CID 78800774
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8659922
N'-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2201388

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 8660333) is 1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is CCCOc1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1OCCC.
What is the InChIKey of 1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is XLSATBFGCHIREZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H31N3O3S/c1-3-11-24-17-6-5-16(15-18(17)25-12-4-2)21-19(26)20-7-8-22-9-13-23-14-10-22/h5-6,15H,3-4,7-14H2,1-2H3,(H2,20,21,26)/p+1.
What are the key properties of 1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 382.55 g/mol, XLogP of 1.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 8660333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).