1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea

C15H17N3O4S — CID 111442853

IUPAC1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NCC(C)(O)c1cccs1
InChIInChI=1S/C15H17N3O4S/c1-10-5-6-11(18(21)22)8-12(10)17-14(19)16-9-15(2,20)13-4-3-7-23-13/h3-8,20H,9H2,1-2H3,(H2,16,17,19)
InChIKeyRDJPKLXPEUFSBT-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.99
Rot. Bonds5

About 1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea

1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea (PubChem CID 111442853) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea
PubChem CID111442853
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)NCC(C)(O)c1cccs1
InChIInChI=1S/C15H17N3O4S/c1-10-5-6-11(18(21)22)8-12(10)17-14(19)16-9-15(2,20)13-4-3-7-23-13/h3-8,20H,9H2,1-2H3,(H2,16,17,19)
InChIKeyRDJPKLXPEUFSBT-UHFFFAOYSA-N
XLogP2.99
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.99
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

N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 90499784
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
CID 90499802
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440574
4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122073503
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
CID 60638880
1-[2-(difluoromethoxy)phenyl]-3-(2-hydroxy-2-thiophen-2-ylpropyl)urea
CID 111442981
1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea
CID 111437454
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2,2-dimethylpropanamide
CID 71782337
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109420165

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea?
The IUPAC name of 1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea (CID 111442853) is 1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea?
The canonical SMILES for 1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea is Cc1ccc([N+](=O)[O-])cc1NC(=O)NCC(C)(O)c1cccs1.
What is the InChIKey of 1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea?
The InChIKey is RDJPKLXPEUFSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-10-5-6-11(18(21)22)8-12(10)17-14(19)16-9-15(2,20)13-4-3-7-23-13/h3-8,20H,9H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea?
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea has a molecular weight of 335.39 g/mol, XLogP of 2.99, 5 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-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea is sourced from PubChem (CID 111442853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).