1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea

C14H15N3O4S — CID 111440898

IUPAC1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)NCC(O)c1ccsc1
InChIInChI=1S/C14H15N3O4S/c18-13(11-5-6-22-9-11)8-16-14(19)15-7-10-1-3-12(4-2-10)17(20)21/h1-6,9,13,18H,7-8H2,(H2,15,16,19)
InChIKeyWFUYNHVORAKOQS-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.19
Rot. Bonds6

About 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea

1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea (PubChem CID 111440898) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea
PubChem CID111440898
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1)NCC(O)c1ccsc1
InChIInChI=1S/C14H15N3O4S/c18-13(11-5-6-22-9-11)8-16-14(19)15-7-10-1-3-12(4-2-10)17(20)21/h1-6,9,13,18H,7-8H2,(H2,15,16,19)
InChIKeyWFUYNHVORAKOQS-UHFFFAOYSA-N
XLogP2.19
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.19
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-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111440911
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
CID 106434940
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-nitrobenzamide
CID 90496477
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-propylurea
CID 103686059
1-(2-ethylbutyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441023
N-(2-hydroxy-2-thiophen-3-ylethyl)-N'-(2-methyl-5-nitrophenyl)oxamide
CID 90496686
2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol
CID 106435938
1-benzyl-3-[(2R)-2-methoxy-2-thiophen-3-ylethyl]urea
CID 97414533
N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111441379
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111440973
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111440796
(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 121132134

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea?
The IUPAC name of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea (CID 111440898) is 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea is O=C(NCc1ccc([N+](=O)[O-])cc1)NCC(O)c1ccsc1.
What is the InChIKey of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea?
The InChIKey is WFUYNHVORAKOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c18-13(11-5-6-22-9-11)8-16-14(19)15-7-10-1-3-12(4-2-10)17(20)21/h1-6,9,13,18H,7-8H2,(H2,15,16,19).
What are the key properties of 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea?
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea has a molecular weight of 321.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea is sourced from PubChem (CID 111440898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).