1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea

C15H23N5OS — CID 75134247

IUPAC1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCSCC2)cc1)NC1CNNC1
InChIInChI=1S/C15H23N5OS/c21-15(19-13-10-17-18-11-13)16-9-12-1-3-14(4-2-12)20-5-7-22-8-6-20/h1-4,13,17-18H,5-11H2,(H2,16,19,21)
InChIKeyUREFJQWINHTBJV-UHFFFAOYSA-N
MW321.45 g/mol
LogP0.52
Rot. Bonds4

About 1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea

1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea (PubChem CID 75134247) has the molecular formula C15H23N5OS and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
PubChem CID75134247
Molecular FormulaC15H23N5OS
Molecular Weight321.45 g/mol
Exact Mass321.16
IUPAC Name1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCSCC2)cc1)NC1CNNC1
InChIInChI=1S/C15H23N5OS/c21-15(19-13-10-17-18-11-13)16-9-12-1-3-14(4-2-12)20-5-7-22-8-6-20/h1-4,13,17-18H,5-11H2,(H2,16,19,21)
InChIKeyUREFJQWINHTBJV-UHFFFAOYSA-N
XLogP0.52
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 71894125
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 55746567
2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide
CID 55854175
1-(1,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 167820206
1-cyclopentyl-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992223
3,3-diphenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]propanamide
CID 60521701
N-[(4-thiomorpholin-4-ylphenyl)methyl]octanamide
CID 60521526
4-phenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide
CID 60521527
N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110934083
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111140475
1-(azetidin-3-yl)-3-[(3-hydroxyphenyl)methyl]urea
CID 117235385

Frequently Asked Questions

What is the IUPAC name of 1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
The IUPAC name of 1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea (CID 75134247) is 1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea.
What is the SMILES notation for 1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
The canonical SMILES for 1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea is O=C(NCc1ccc(N2CCSCC2)cc1)NC1CNNC1.
What is the InChIKey of 1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
The InChIKey is UREFJQWINHTBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5OS/c21-15(19-13-10-17-18-11-13)16-9-12-1-3-14(4-2-12)20-5-7-22-8-6-20/h1-4,13,17-18H,5-11H2,(H2,16,19,21).
What are the key properties of 1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea?
1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea has a molecular weight of 321.45 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea is sourced from PubChem (CID 75134247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).