1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea

C17H23N3O2S — CID 111795197

IUPAC1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea
SMILESCC(CNC(=O)NCC(CO)Cc1ccccn1)c1ccsc1
InChIInChI=1S/C17H23N3O2S/c1-13(15-5-7-23-12-15)9-19-17(22)20-10-14(11-21)8-16-4-2-3-6-18-16/h2-7,12-14,21H,8-11H2,1H3,(H2,19,20,22)
InChIKeyVDTOOWSFIXSXML-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.40
Rot. Bonds8

About 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea

1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea (PubChem CID 111795197) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea
PubChem CID111795197
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea
SMILESCC(CNC(=O)NCC(CO)Cc1ccccn1)c1ccsc1
InChIInChI=1S/C17H23N3O2S/c1-13(15-5-7-23-12-15)9-19-17(22)20-10-14(11-21)8-16-4-2-3-6-18-16/h2-7,12-14,21H,8-11H2,1H3,(H2,19,20,22)
InChIKeyVDTOOWSFIXSXML-UHFFFAOYSA-N
XLogP2.40
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea
CID 111795206
1-benzyl-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111793371
1-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(pyridin-2-ylmethyl)urea
CID 94027034
1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111794675
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-methoxypropanamide
CID 111784780
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-(methoxymethyl)benzamide
CID 111784833
1-[2-(4-fluorophenyl)ethyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111793440
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-phenylsulfanylacetamide
CID 111784465
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-(2-methylphenyl)acetamide
CID 111784444
1-(2,3-difluorophenyl)-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111840646
1-[(2S)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]urea
CID 100861608
3-cyclopentyl-N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-methylpropanamide
CID 111784848

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea?
The IUPAC name of 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea (CID 111795197) is 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea?
The canonical SMILES for 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea is CC(CNC(=O)NCC(CO)Cc1ccccn1)c1ccsc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea?
The InChIKey is VDTOOWSFIXSXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13(15-5-7-23-12-15)9-19-17(22)20-10-14(11-21)8-16-4-2-3-6-18-16/h2-7,12-14,21H,8-11H2,1H3,(H2,19,20,22).
What are the key properties of 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea?
1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea has a molecular weight of 333.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea is sourced from PubChem (CID 111795197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).