1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea

C17H28N3O2S+ — CID 8683726

IUPAC1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea
SMILESCCCOc1ccccc1NC(=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C17H27N3O2S/c1-2-12-22-16-7-4-3-6-15(16)19-17(23)18-8-5-9-20-10-13-21-14-11-20/h3-4,6-7H,2,5,8-14H2,1H3,(H2,18,19,23)/p+1
InChIKeyXZFMPKZBNVTPIK-UHFFFAOYSA-O
MW338.50 g/mol
LogP1.07
Rot. Bonds8

About 1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea

1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea (PubChem CID 8683726) has the molecular formula C17H28N3O2S+ and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea
PubChem CID8683726
Molecular FormulaC17H28N3O2S+
Molecular Weight338.50 g/mol
Exact Mass338.19
IUPAC Name1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea
SMILESCCCOc1ccccc1NC(=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C17H27N3O2S/c1-2-12-22-16-7-4-3-6-15(16)19-17(23)18-8-5-9-20-10-13-21-14-11-20/h3-4,6-7H,2,5,8-14H2,1H3,(H2,18,19,23)/p+1
InChIKeyXZFMPKZBNVTPIK-UHFFFAOYSA-O
XLogP1.07
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 51.07
H-Bond Donors ≤ 53
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-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8660333
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8617117
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-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate
CID 8625065
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802
1-(furan-2-ylmethyl)-3-(2-propoxyphenyl)thiourea
CID 8683725
1-(2-ethoxyphenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100756038
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8788525

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea?
The IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea (CID 8683726) is 1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea?
The canonical SMILES for 1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea is CCCOc1ccccc1NC(=S)NCCC[NH+]1CCOCC1.
What is the InChIKey of 1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea?
The InChIKey is XZFMPKZBNVTPIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27N3O2S/c1-2-12-22-16-7-4-3-6-15(16)19-17(23)18-8-5-9-20-10-13-21-14-11-20/h3-4,6-7H,2,5,8-14H2,1H3,(H2,18,19,23)/p+1.
What are the key properties of 1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea?
1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea has a molecular weight of 338.50 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea is sourced from PubChem (CID 8683726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).