butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate

C19H30N3O3S+ — CID 8625065

IUPACbutyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C19H29N3O3S/c1-2-3-13-25-18(23)16-5-7-17(8-6-16)21-19(26)20-9-4-10-22-11-14-24-15-12-22/h5-8H,2-4,9-15H2,1H3,(H2,20,21,26)/p+1
InChIKeyLLSMRTKZMZVPEC-UHFFFAOYSA-O
MW380.53 g/mol
LogP1.24
Rot. Bonds9

About butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate

butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate (PubChem CID 8625065) has the molecular formula C19H30N3O3S+ and a molecular weight of 380.53 g/mol. Its IUPAC name is butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate
PubChem CID8625065
Molecular FormulaC19H30N3O3S+
Molecular Weight380.53 g/mol
Exact Mass380.20
IUPAC Namebutyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=S)NCCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C19H29N3O3S/c1-2-3-13-25-18(23)16-5-7-17(8-6-16)21-19(26)20-9-4-10-22-11-14-24-15-12-22/h5-8H,2-4,9-15H2,1H3,(H2,20,21,26)/p+1
InChIKeyLLSMRTKZMZVPEC-UHFFFAOYSA-O
XLogP1.24
TPSA64.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 7312503
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
CID 8618793
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-(3-ethoxypropylcarbamothioylamino)benzoate
CID 4668305
1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-propoxyphenyl)thiourea
CID 8683726
1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
CID 17283707
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8660333
ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate
CID 7360402
butyl 4-(1-benzofuran-2-carbonylcarbamothioylamino)benzoate
CID 2292185
ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
CID 5079820
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073

Frequently Asked Questions

What is the IUPAC name of butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate?
The IUPAC name of butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate (CID 8625065) is butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate.
What is the SMILES notation for butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate?
The canonical SMILES for butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate is CCCCOC(=O)c1ccc(NC(=S)NCCC[NH+]2CCOCC2)cc1.
What is the InChIKey of butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate?
The InChIKey is LLSMRTKZMZVPEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3O3S/c1-2-3-13-25-18(23)16-5-7-17(8-6-16)21-19(26)20-9-4-10-22-11-14-24-15-12-22/h5-8H,2-4,9-15H2,1H3,(H2,20,21,26)/p+1.
What are the key properties of butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate?
butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate has a molecular weight of 380.53 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate is sourced from PubChem (CID 8625065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).