1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

C25H20N2O3S2 — CID 67416369

IUPAC1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESCN(C)C(=O)Nc1ccccc1.O=C1/C(=C2/Sc3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C16H8O2S2.C9H12N2O/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16;1-11(2)9(12)10-8-6-4-3-5-7-8/h1-8H;3-7H,1-2H3,(H,10,12)/b16-15-;
InChIKeyQPPGVLZDWNWUCN-YFKNTREVSA-N
MW460.58 g/mol
LogP5.96
Rot. Bonds1

About 1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (PubChem CID 67416369) has the molecular formula C25H20N2O3S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
PubChem CID67416369
Molecular FormulaC25H20N2O3S2
Molecular Weight460.58 g/mol
Exact Mass460.09
IUPAC Name1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one
SMILESCN(C)C(=O)Nc1ccccc1.O=C1/C(=C2/Sc3ccccc3C2=O)Sc2ccccc21
InChIInChI=1S/C16H8O2S2.C9H12N2O/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16;1-11(2)9(12)10-8-6-4-3-5-7-8/h1-8H;3-7H,1-2H3,(H,10,12)/b16-15-;
InChIKeyQPPGVLZDWNWUCN-YFKNTREVSA-N
XLogP5.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(methylamino)-3-phenylurea
CID 54267679
1-chloro-1-methyl-3-phenylurea
CID 173170547
1-amino-3-phenyl-1-propan-2-ylurea
CID 174763557
N-methyl-N-(phenylcarbamoyl)carbamate
CID 22769928
(5Z)-5-(3-oxo-1-benzothiophen-2-ylidene)furan-2-one
CID 50901765
1,1-dimethyl-3-(phenylcarbamoyl)-3-propylurea
CID 12876113
(2S)-2-[methyl(phenylcarbamoyl)amino]propanoic acid
CID 71355606
2-(dimethylcarbamoylamino)-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 110443786
N-[4-(dimethylcarbamoylamino)phenyl]sulfonylbenzamide;ethane;methane
CID 160542881
N-methyl-N-[(3-oxo-1-benzothiophen-2-ylidene)methyl]propanamide
CID 5227101
1-(ethylcarbamoyl)-1-methyl-3-phenylurea
CID 12876426
N'-methyl-N-phenyl-N'-(phenylcarbamoyl)propanediamide
CID 12864691

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The IUPAC name of 1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (CID 67416369) is 1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one.
What is the SMILES notation for 1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The canonical SMILES for 1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is CN(C)C(=O)Nc1ccccc1.O=C1/C(=C2/Sc3ccccc3C2=O)Sc2ccccc21.
What is the InChIKey of 1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
The InChIKey is QPPGVLZDWNWUCN-YFKNTREVSA-N. The full InChI is InChI=1S/C16H8O2S2.C9H12N2O/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16;1-11(2)9(12)10-8-6-4-3-5-7-8/h1-8H;3-7H,1-2H3,(H,10,12)/b16-15-;.
What are the key properties of 1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one?
1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one has a molecular weight of 460.58 g/mol, XLogP of 5.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-phenylurea;(2Z)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 67416369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).