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

C15H24N3OS2+ — CID 8628012

IUPAC1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCSc1ccccc1NC(=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C15H23N3OS2/c1-21-14-6-3-2-5-13(14)17-15(20)16-7-4-8-18-9-11-19-12-10-18/h2-3,5-6H,4,7-12H2,1H3,(H2,16,17,20)/p+1
InChIKeyQAQGDTJPHCEPFF-UHFFFAOYSA-O
MW326.51 g/mol
LogP1.00
Rot. Bonds6

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

1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 8628012) has the molecular formula C15H24N3OS2+ and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID8628012
Molecular FormulaC15H24N3OS2+
Molecular Weight326.51 g/mol
Exact Mass326.14
IUPAC Name1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCSc1ccccc1NC(=S)NCCC[NH+]1CCOCC1
InChIInChI=1S/C15H23N3OS2/c1-21-14-6-3-2-5-13(14)17-15(20)16-7-4-8-18-9-11-19-12-10-18/h2-3,5-6H,4,7-12H2,1H3,(H2,16,17,20)/p+1
InChIKeyQAQGDTJPHCEPFF-UHFFFAOYSA-O
XLogP1.00
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 51.00
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-(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-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7210075
1-(3-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8788525
1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2108551
1-(4-chloro-2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4068765
1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea
CID 9231849
1-(3-morpholin-4-ium-4-ylpropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 7392802
2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate
CID 8684647
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
N-(3-morpholin-4-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide
CID 7270325

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 8628012) is 1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is CSc1ccccc1NC(=S)NCCC[NH+]1CCOCC1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is QAQGDTJPHCEPFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3OS2/c1-21-14-6-3-2-5-13(14)17-15(20)16-7-4-8-18-9-11-19-12-10-18/h2-3,5-6H,4,7-12H2,1H3,(H2,16,17,20)/p+1.
What are the key properties of 1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 326.51 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 8628012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).