1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea

C17H22N2O2S — CID 111454522

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
SMILESCCc1ccc(CNC(=O)N[C@H](CCO)c2ccccc2)s1
InChIInChI=1S/C17H22N2O2S/c1-2-14-8-9-15(22-14)12-18-17(21)19-16(10-11-20)13-6-4-3-5-7-13/h3-9,16,20H,2,10-12H2,1H3,(H2,18,19,21)/t16-/m1/s1
InChIKeyPOPJCZKZZZLVHD-MRXNPFEDSA-N
MW318.44 g/mol
LogP3.23
Rot. Bonds7

About 1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea

1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea (PubChem CID 111454522) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
PubChem CID111454522
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
SMILESCCc1ccc(CNC(=O)N[C@H](CCO)c2ccccc2)s1
InChIInChI=1S/C17H22N2O2S/c1-2-14-8-9-15(22-14)12-18-17(21)19-16(10-11-20)13-6-4-3-5-7-13/h3-9,16,20H,2,10-12H2,1H3,(H2,18,19,21)/t16-/m1/s1
InChIKeyPOPJCZKZZZLVHD-MRXNPFEDSA-N
XLogP3.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-2-hydroxy-1-phenylethyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 75448635
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 111454388
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[(3-methylphenyl)methyl]urea
CID 111454309
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 111454997
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111455236
(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106005543
1-(5-ethyl-1,3-thiazol-2-yl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 111475690
N-[(5-ethylthiophen-2-yl)methyl]-1-phenylpropan-1-amine
CID 62305737
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-phenylurea
CID 111450283
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[1-(4-methoxyphenyl)propyl]urea
CID 111454052
3-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-phenylpropanamide;hydrochloride
CID 119727860
1-[(2,5-difluorophenyl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111455268

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea (CID 111454522) is 1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea is CCc1ccc(CNC(=O)N[C@H](CCO)c2ccccc2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea?
The InChIKey is POPJCZKZZZLVHD-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-14-8-9-15(22-14)12-18-17(21)19-16(10-11-20)13-6-4-3-5-7-13/h3-9,16,20H,2,10-12H2,1H3,(H2,18,19,21)/t16-/m1/s1.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea?
1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea has a molecular weight of 318.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea is sourced from PubChem (CID 111454522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).