1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

C17H25N3O2S — CID 42960505

IUPAC1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESCc1cccc(NC(=O)NCC2(N3CCOCC3)CCSC2)c1
InChIInChI=1S/C17H25N3O2S/c1-14-3-2-4-15(11-14)19-16(21)18-12-17(5-10-23-13-17)20-6-8-22-9-7-20/h2-4,11H,5-10,12-13H2,1H3,(H2,18,19,21)
InChIKeyQIXGDYZHBXXHIQ-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.32
Rot. Bonds4

About 1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea

1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (PubChem CID 42960505) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
PubChem CID42960505
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
SMILESCc1cccc(NC(=O)NCC2(N3CCOCC3)CCSC2)c1
InChIInChI=1S/C17H25N3O2S/c1-14-3-2-4-15(11-14)19-16(21)18-12-17(5-10-23-13-17)20-6-8-22-9-7-20/h2-4,11H,5-10,12-13H2,1H3,(H2,18,19,21)
InChIKeyQIXGDYZHBXXHIQ-UHFFFAOYSA-N
XLogP2.32
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea (CID 42960505) is 1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is Cc1cccc(NC(=O)NCC2(N3CCOCC3)CCSC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
The InChIKey is QIXGDYZHBXXHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-14-3-2-4-15(11-14)19-16(21)18-12-17(5-10-23-13-17)20-6-8-22-9-7-20/h2-4,11H,5-10,12-13H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea?
1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea has a molecular weight of 335.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea is sourced from PubChem (CID 42960505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).