1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea

C21H24N2O2S — CID 99980805

IUPAC1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea
SMILESC[C@](O)(CNC(=O)NCCCc1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C21H24N2O2S/c1-21(25,19-14-17-11-5-6-12-18(17)26-19)15-23-20(24)22-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,14,25H,7,10,13,15H2,1H3,(H2,22,23,24)/t21-/m0/s1
InChIKeyZBGOVXDWYYSZKS-NRFANRHFSA-N
MW368.50 g/mol
LogP4.04
Rot. Bonds7

About 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea

1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea (PubChem CID 99980805) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea
PubChem CID99980805
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea
SMILESC[C@](O)(CNC(=O)NCCCc1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C21H24N2O2S/c1-21(25,19-14-17-11-5-6-12-18(17)26-19)15-23-20(24)22-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,14,25H,7,10,13,15H2,1H3,(H2,22,23,24)/t21-/m0/s1
InChIKeyZBGOVXDWYYSZKS-NRFANRHFSA-N
XLogP4.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.04
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-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea
CID 99980785
2-(1-benzothiophen-2-yl)-4-phenylbutan-2-ol
CID 114910872
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 86263942
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea
CID 95983781
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]cyclopropanecarboxamide
CID 99979795
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-(4-fluorophenyl)acetamide
CID 99979902
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 99980052
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-phenylsulfanylpropanamide
CID 86263964
N'-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 86264041
1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea
CID 99980812
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]methanesulfonamide
CID 99980288

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea (CID 99980805) is 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea is C[C@](O)(CNC(=O)NCCCc1ccccc1)c1cc2ccccc2s1.
What is the InChIKey of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea?
The InChIKey is ZBGOVXDWYYSZKS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-21(25,19-14-17-11-5-6-12-18(17)26-19)15-23-20(24)22-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,14,25H,7,10,13,15H2,1H3,(H2,22,23,24)/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea?
1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea has a molecular weight of 368.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 99980805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).