1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea

C19H23N3O3S — CID 51935198

IUPAC1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)NCCCSc1ccccc1
InChIInChI=1S/C19H23N3O3S/c1-15(16-8-6-9-17(14-16)22(24)25)21(2)19(23)20-12-7-13-26-18-10-4-3-5-11-18/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,20,23)/t15-/m1/s1
InChIKeyVQOXXKUGXFSAGV-OAHLLOKOSA-N
MW373.48 g/mol
LogP4.48
Rot. Bonds8

About 1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea

1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea (PubChem CID 51935198) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
PubChem CID51935198
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)NCCCSc1ccccc1
InChIInChI=1S/C19H23N3O3S/c1-15(16-8-6-9-17(14-16)22(24)25)21(2)19(23)20-12-7-13-26-18-10-4-3-5-11-18/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,20,23)/t15-/m1/s1
InChIKeyVQOXXKUGXFSAGV-OAHLLOKOSA-N
XLogP4.48
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
CID 46449768
1-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60682075
3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55997750
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 47011169
1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
CID 55696959
(3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide
CID 125444187
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
CID 8561073
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea?
The IUPAC name of 1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea (CID 51935198) is 1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea.
What is the SMILES notation for 1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea?
The canonical SMILES for 1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea is C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)NCCCSc1ccccc1.
What is the InChIKey of 1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea?
The InChIKey is VQOXXKUGXFSAGV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-15(16-8-6-9-17(14-16)22(24)25)21(2)19(23)20-12-7-13-26-18-10-4-3-5-11-18/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,20,23)/t15-/m1/s1.
What are the key properties of 1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea?
1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea has a molecular weight of 373.48 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea is sourced from PubChem (CID 51935198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).