1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea

C14H15N3O4S — CID 95775457

IUPAC1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea
SMILESC[C@@](O)(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccsc1
InChIInChI=1S/C14H15N3O4S/c1-14(19,10-6-7-22-8-10)9-15-13(18)16-11-2-4-12(5-3-11)17(20)21/h2-8,19H,9H2,1H3,(H2,15,16,18)/t14-/m1/s1
InChIKeyPRTODUJIEPZMAZ-CQSZACIVSA-N
MW321.36 g/mol
LogP2.69
Rot. Bonds5

About 1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea

1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea (PubChem CID 95775457) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea
PubChem CID95775457
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea
SMILESC[C@@](O)(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccsc1
InChIInChI=1S/C14H15N3O4S/c1-14(19,10-6-7-22-8-10)9-15-13(18)16-11-2-4-12(5-3-11)17(20)21/h2-8,19H,9H2,1H3,(H2,15,16,18)/t14-/m1/s1
InChIKeyPRTODUJIEPZMAZ-CQSZACIVSA-N
XLogP2.69
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-phenylurea
CID 111450187
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 71867266
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901
1-[4-(dimethylamino)-3-methylphenyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111453026
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111654695
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-5-nitrofuran-2-carboxamide
CID 97020043
(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide
CID 110007391
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylurea
CID 111450359
1-(3-fluoro-2-methylphenyl)-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111521345
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-nitrophenyl)methyl]guanidine
CID 111654414
1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 95775579
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)urea
CID 103916786

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea (CID 95775457) is 1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea is C[C@@](O)(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccsc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea?
The InChIKey is PRTODUJIEPZMAZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-14(19,10-6-7-22-8-10)9-15-13(18)16-11-2-4-12(5-3-11)17(20)21/h2-8,19H,9H2,1H3,(H2,15,16,18)/t14-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea?
1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea has a molecular weight of 321.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 95775457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).