[4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate

C16H16N2O2S — CID 5471256

IUPAC[4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H16N2O2S/c1-18(2)16(19)20-14-10-8-12(9-11-14)15(21)17-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,17,21)
InChIKeyWBQVKZOMQRHJAF-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.53
Rot. Bonds3

About [4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate

[4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate (PubChem CID 5471256) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is [4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate
PubChem CID5471256
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name[4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H16N2O2S/c1-18(2)16(19)20-14-10-8-12(9-11-14)15(21)17-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,17,21)
InChIKeyWBQVKZOMQRHJAF-UHFFFAOYSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate
CID 5471248
[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] N,N-dimethylcarbamate
CID 135073898
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 12778974
4-[(4-phenylphenyl)carbamothioyl]benzoic acid
CID 154992313
[4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate
CID 3051447
(4-aminophenyl) N,N-dimethylcarbamate
CID 21427559
O-[4-(phenylcarbamoyl)phenyl] N-(3,4-dimethylphenyl)-N-methylcarbamothioate
CID 1096975
[4-[[3-(phenylcarbamoyl)phenyl]carbamoyl]phenyl] N,N-diethylcarbamate
CID 155545014
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
3-(benzenecarbonothioyl)-1,1-dimethylurea
CID 13015436
N-(1-methylpyridin-1-ium-3-yl)benzenecarbothioamide
CID 3700121
[3-[(3,5-dichlorobenzoyl)amino]phenyl] N,N-dimethylcarbamate
CID 2739041

Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate (CID 5471256) is [4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(C(=S)Nc2ccccc2)cc1.
What is the InChIKey of [4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate?
The InChIKey is WBQVKZOMQRHJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-18(2)16(19)20-14-10-8-12(9-11-14)15(21)17-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,17,21).
What are the key properties of [4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate?
[4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate has a molecular weight of 300.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 5471256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).