1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea

C18H22N2O2S — CID 110005811

IUPAC1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea
SMILESO=C(NCCCSc1ccccc1)N[C@H](CO)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c21-14-17(15-8-3-1-4-9-15)20-18(22)19-12-7-13-23-16-10-5-2-6-11-16/h1-6,8-11,17,21H,7,12-14H2,(H2,19,20,22)/t17-/m1/s1
InChIKeyHQZULCPUORIGRW-QGZVFWFLSA-N
MW330.45 g/mol
LogP3.20
Rot. Bonds8

About 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea

1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea (PubChem CID 110005811) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea
PubChem CID110005811
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea
SMILESO=C(NCCCSc1ccccc1)N[C@H](CO)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c21-14-17(15-8-3-1-4-9-15)20-18(22)19-12-7-13-23-16-10-5-2-6-11-16/h1-6,8-11,17,21H,7,12-14H2,(H2,19,20,22)/t17-/m1/s1
InChIKeyHQZULCPUORIGRW-QGZVFWFLSA-N
XLogP3.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188
1-(2-hydroxy-1-phenylethyl)-3-(3-propan-2-yloxypropyl)urea
CID 110894791
N-[(1S)-2-hydroxy-1-phenylethyl]-3-phenylsulfanylpropanamide
CID 103944973
3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 63960087
3-(carbamoylamino)-3-phenyl-N-(3-phenylsulfanylpropyl)propanamide
CID 42930634
1-[2-[benzyl(methyl)amino]ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110903342
3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]-N,N-dimethylpropanamide
CID 122566906
1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea
CID 110892414
1-[2-(2-fluorophenyl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895025
1-(4-phenylsulfanylbutyl)-3-propylurea
CID 141077267

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea?
The IUPAC name of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea (CID 110005811) is 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea.
What is the SMILES notation for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea?
The canonical SMILES for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea is O=C(NCCCSc1ccccc1)N[C@H](CO)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea?
The InChIKey is HQZULCPUORIGRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-14-17(15-8-3-1-4-9-15)20-18(22)19-12-7-13-23-16-10-5-2-6-11-16/h1-6,8-11,17,21H,7,12-14H2,(H2,19,20,22)/t17-/m1/s1.
What are the key properties of 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea?
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea has a molecular weight of 330.45 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea is sourced from PubChem (CID 110005811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).