1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea

C17H20N4OS — CID 50830217

IUPAC1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCSCC2)c1)Nc1ccccc1
InChIInChI=1S/C17H20N4OS/c22-17(20-15-4-2-1-3-5-15)19-13-14-6-7-18-16(12-14)21-8-10-23-11-9-21/h1-7,12H,8-11,13H2,(H2,19,20,22)
InChIKeyNSGAVGSFLQCPLR-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.96
Rot. Bonds4

About 1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea

1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea (PubChem CID 50830217) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
PubChem CID50830217
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCSCC2)c1)Nc1ccccc1
InChIInChI=1S/C17H20N4OS/c22-17(20-15-4-2-1-3-5-15)19-13-14-6-7-18-16(12-14)21-8-10-23-11-9-21/h1-7,12H,8-11,13H2,(H2,19,20,22)
InChIKeyNSGAVGSFLQCPLR-UHFFFAOYSA-N
XLogP2.96
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
The IUPAC name of 1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea (CID 50830217) is 1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea.
What is the SMILES notation for 1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
The canonical SMILES for 1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea is O=C(NCc1ccnc(N2CCSCC2)c1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
The InChIKey is NSGAVGSFLQCPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c22-17(20-15-4-2-1-3-5-15)19-13-14-6-7-18-16(12-14)21-8-10-23-11-9-21/h1-7,12H,8-11,13H2,(H2,19,20,22).
What are the key properties of 1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea?
1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea has a molecular weight of 328.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea is sourced from PubChem (CID 50830217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).