1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea

C16H20N2O3S — CID 99981776

IUPAC1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea
SMILESO=C(NCCOc1ccccc1)NCC[C@H](O)c1ccsc1
InChIInChI=1S/C16H20N2O3S/c19-15(13-7-11-22-12-13)6-8-17-16(20)18-9-10-21-14-4-2-1-3-5-14/h1-5,7,11-12,15,19H,6,8-10H2,(H2,17,18,20)/t15-/m0/s1
InChIKeyGZGNVFVWHTWRIO-HNNXBMFYSA-N
MW320.41 g/mol
LogP2.55
Rot. Bonds8

About 1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea

1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea (PubChem CID 99981776) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea
PubChem CID99981776
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea
SMILESO=C(NCCOc1ccccc1)NCC[C@H](O)c1ccsc1
InChIInChI=1S/C16H20N2O3S/c19-15(13-7-11-22-12-13)6-8-17-16(20)18-9-10-21-14-4-2-1-3-5-14/h1-5,7,11-12,15,19H,6,8-10H2,(H2,17,18,20)/t15-/m0/s1
InChIKeyGZGNVFVWHTWRIO-HNNXBMFYSA-N
XLogP2.55
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
CID 99981751
N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-phenylpropanamide
CID 121132071
N-(3-hydroxy-3-thiophen-3-ylpropyl)-2-naphthalen-2-yloxyacetamide
CID 121132146
N-(3-hydroxy-3-thiophen-3-ylpropyl)-2-(3-methoxyphenoxy)acetamide
CID 121132117
N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 99981562
3-[2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]ethoxy]benzoic acid
CID 106435947
N'-(4-ethoxyphenyl)-N-(3-hydroxy-3-thiophen-3-ylpropyl)oxamide
CID 121132291
N'-(3-hydroxy-3-thiophen-3-ylpropyl)-N-methyloxamide
CID 121132255
1-(3,4-dimethylphenyl)-3-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]urea
CID 99981744
(2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid
CID 107839669
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-propylurea
CID 103686059
1-(2-phenoxyethyl)-3-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]urea
CID 71796742

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea?
The IUPAC name of 1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea (CID 99981776) is 1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea is O=C(NCCOc1ccccc1)NCC[C@H](O)c1ccsc1.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea?
The InChIKey is GZGNVFVWHTWRIO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c19-15(13-7-11-22-12-13)6-8-17-16(20)18-9-10-21-14-4-2-1-3-5-14/h1-5,7,11-12,15,19H,6,8-10H2,(H2,17,18,20)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea?
1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea has a molecular weight of 320.41 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-3-(2-phenoxyethyl)urea is sourced from PubChem (CID 99981776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).