1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea

C17H28N3O4S+ — CID 7392802

IUPAC1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NCCC[NH+]2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C17H27N3O4S/c1-21-14-11-13(12-15(22-2)16(14)23-3)19-17(25)18-5-4-6-20-7-9-24-10-8-20/h11-12H,4-10H2,1-3H3,(H2,18,19,25)/p+1
InChIKeyKDYPMLNJJJBVCE-UHFFFAOYSA-O
MW370.50 g/mol
LogP0.30
Rot. Bonds8

About 1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea

1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 7392802) has the molecular formula C17H28N3O4S+ and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID7392802
Molecular FormulaC17H28N3O4S+
Molecular Weight370.50 g/mol
Exact Mass370.18
IUPAC Name1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)NCCC[NH+]2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C17H27N3O4S/c1-21-14-11-13(12-15(22-2)16(14)23-3)19-17(25)18-5-4-6-20-7-9-24-10-8-20/h11-12H,4-10H2,1-3H3,(H2,18,19,25)/p+1
InChIKeyKDYPMLNJJJBVCE-UHFFFAOYSA-O
XLogP0.30
TPSA65.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17272370
dimethyl-[2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]ethyl]azanium
CID 8620475
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7210075
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8660333
1-[(4-ethoxy-3-methoxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8787889
butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate
CID 8625065
1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea
CID 8683726
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8617117
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
1-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8563705
N'-(2-methoxydibenzofuran-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)oxamide
CID 2215815
1-(2-morpholin-4-ylphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17272352

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea (CID 7392802) is 1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)NCCC[NH+]2CCOCC2)cc(OC)c1OC.
What is the InChIKey of 1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is KDYPMLNJJJBVCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27N3O4S/c1-21-14-11-13(12-15(22-2)16(14)23-3)19-17(25)18-5-4-6-20-7-9-24-10-8-20/h11-12H,4-10H2,1-3H3,(H2,18,19,25)/p+1.
What are the key properties of 1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea?
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 370.50 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 7392802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).