1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea

C16H26N3OS+ — CID 8790783

IUPAC1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCC(C)(CNC(=S)NCc1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C16H25N3OS/c1-16(2,19-8-10-20-11-9-19)13-18-15(21)17-12-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H2,17,18,21)/p+1
InChIKeyUWOPTCOQQMTMFU-UHFFFAOYSA-O
MW308.47 g/mol
LogP0.34
Rot. Bonds5

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

1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 8790783) has the molecular formula C16H26N3OS+ and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID8790783
Molecular FormulaC16H26N3OS+
Molecular Weight308.47 g/mol
Exact Mass308.18
IUPAC Name1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCC(C)(CNC(=S)NCc1ccccc1)[NH+]1CCOCC1
InChIInChI=1S/C16H25N3OS/c1-16(2,19-8-10-20-11-9-19)13-18-15(21)17-12-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H2,17,18,21)/p+1
InChIKeyUWOPTCOQQMTMFU-UHFFFAOYSA-O
XLogP0.34
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea (CID 8790783) is 1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea is CC(C)(CNC(=S)NCc1ccccc1)[NH+]1CCOCC1.
What is the InChIKey of 1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is UWOPTCOQQMTMFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3OS/c1-16(2,19-8-10-20-11-9-19)13-18-15(21)17-12-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H2,17,18,21)/p+1.
What are the key properties of 1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea?
1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 308.47 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 8790783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).