N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide

C17H22N3O3S+ — CID 7270325

IUPACN-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)NCCC[NH+]1CCOCC1)c1cc2ccccc2o1
InChIInChI=1S/C17H21N3O3S/c21-16(15-12-13-4-1-2-5-14(13)23-15)19-17(24)18-6-3-7-20-8-10-22-11-9-20/h1-2,4-5,12H,3,6-11H2,(H2,18,19,21,24)/p+1
InChIKeyRVUCYRJXKGZBSQ-UHFFFAOYSA-O
MW348.45 g/mol
LogP0.34
Rot. Bonds5

About N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide

N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide (PubChem CID 7270325) has the molecular formula C17H22N3O3S+ and a molecular weight of 348.45 g/mol. Its IUPAC name is N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide
PubChem CID7270325
Molecular FormulaC17H22N3O3S+
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC NameN-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)NCCC[NH+]1CCOCC1)c1cc2ccccc2o1
InChIInChI=1S/C17H21N3O3S/c21-16(15-12-13-4-1-2-5-14(13)23-15)19-17(24)18-6-3-7-20-8-10-22-11-9-20/h1-2,4-5,12H,3,6-11H2,(H2,18,19,21,24)/p+1
InChIKeyRVUCYRJXKGZBSQ-UHFFFAOYSA-O
XLogP0.34
TPSA67.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.34
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

N-[2-(3-morpholin-4-ium-4-ylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 8781761
1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934238
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
2-methyl-N-(2-morpholin-4-ium-4-ylethylcarbamothioyl)benzamide
CID 7349244
1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea
CID 9220418
N-(furan-2-ylmethylcarbamothioyl)-1-benzofuran-2-carboxamide
CID 17100606
N-(3-iodopropyl)-1-benzofuran-2-carboxamide
CID 114504013
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277
N-(heptylcarbamoyl)-1-benzofuran-2-carboxamide
CID 59786869
5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
CID 7028281
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide (CID 7270325) is N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide is O=C(NC(=S)NCCC[NH+]1CCOCC1)c1cc2ccccc2o1.
What is the InChIKey of N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide?
The InChIKey is RVUCYRJXKGZBSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O3S/c21-16(15-12-13-4-1-2-5-14(13)23-15)19-17(24)18-6-3-7-20-8-10-22-11-9-20/h1-2,4-5,12H,3,6-11H2,(H2,18,19,21,24)/p+1.
What are the key properties of N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide?
N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 7270325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).