1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea

C16H18N4O4S — CID 59550835

IUPAC1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea
SMILESCN(C)c1ccc(NC(=O)N=S(C)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N4O4S/c1-19(2)13-6-4-12(5-7-13)17-16(21)18-25(3,24)15-10-8-14(9-11-15)20(22)23/h4-11H,1-3H3,(H,17,21)
InChIKeyRBYYUOBOMODOAY-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.35
Rot. Bonds4

About 1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea

1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea (PubChem CID 59550835) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea
PubChem CID59550835
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea
SMILESCN(C)c1ccc(NC(=O)N=S(C)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N4O4S/c1-19(2)13-6-4-12(5-7-13)17-16(21)18-25(3,24)15-10-8-14(9-11-15)20(22)23/h4-11H,1-3H3,(H,17,21)
InChIKeyRBYYUOBOMODOAY-UHFFFAOYSA-N
XLogP3.35
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(2R)-N-[4-(dimethylamino)phenyl]-2-(4-nitrophenyl)propanamide
CID 2111469
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860
ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 59674069
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
4-[4-(dimethylamino)anilino]-5-[4-(dimethylamino)-N-(4-methylphenyl)sulfonylanilino]-2-hydroxy-N-(4-nitrophenyl)benzamide
CID 144892167
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 134093092
N'-(4-hydroxyphenyl)-N'-methyl-N-(4-nitrophenyl)oxamide
CID 108513177
N'-(4-methylphenyl)sulfonyl-N-(4-nitrophenyl)ethanimidamide
CID 154719424
N-[4-[acetyl(methyl)amino]phenyl]-4-nitrobenzamide
CID 675941
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639353

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea (CID 59550835) is 1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea is CN(C)c1ccc(NC(=O)N=S(C)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea?
The InChIKey is RBYYUOBOMODOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-19(2)13-6-4-12(5-7-13)17-16(21)18-25(3,24)15-10-8-14(9-11-15)20(22)23/h4-11H,1-3H3,(H,17,21).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea?
1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea has a molecular weight of 362.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 59550835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).