1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea

C20H25N3O3S — CID 18883799

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
SMILESCN(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H25N3O3S/c1-22(2)18-10-8-16(9-11-18)14-23(19-12-13-27(25,26)15-19)20(24)21-17-6-4-3-5-7-17/h3-11,19H,12-15H2,1-2H3,(H,21,24)
InChIKeyYBUBPQYTGWLZJM-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.97
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea

1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea (PubChem CID 18883799) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
PubChem CID18883799
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
SMILESCN(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H25N3O3S/c1-22(2)18-10-8-16(9-11-18)14-23(19-12-13-27(25,26)15-19)20(24)21-17-6-4-3-5-7-17/h3-11,19H,12-15H2,1-2H3,(H,21,24)
InChIKeyYBUBPQYTGWLZJM-UHFFFAOYSA-N
XLogP2.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 3791230
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40955562
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
CID 18883856
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 7079618
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1281529
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3694461
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3791295
1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 125169583
1-[(3S)-1,1-dioxothiolan-3-yl]-3-phenyl-1-[(E)-3-phenylprop-2-enyl]urea
CID 42387355
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide
CID 3733597
N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]-2-phenylacetamide
CID 112983871
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
CID 3352715

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea (CID 18883799) is 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea is CN(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea?
The InChIKey is YBUBPQYTGWLZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-22(2)18-10-8-16(9-11-18)14-23(19-12-13-27(25,26)15-19)20(24)21-17-6-4-3-5-7-17/h3-11,19H,12-15H2,1-2H3,(H,21,24).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea?
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea has a molecular weight of 387.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea is sourced from PubChem (CID 18883799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).