[4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate

C18H19BrN2O2S — CID 5471248

IUPAC[4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc(C(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-3-21(4-2)18(22)23-16-11-5-13(6-12-16)17(24)20-15-9-7-14(19)8-10-15/h5-12H,3-4H2,1-2H3,(H,20,24)
InChIKeyVCKDJJYYKWOJKL-UHFFFAOYSA-N
MW407.33 g/mol
LogP5.08
Rot. Bonds5

About [4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate

[4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate (PubChem CID 5471248) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is [4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate
PubChem CID5471248
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name[4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc(C(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-3-21(4-2)18(22)23-16-11-5-13(6-12-16)17(24)20-15-9-7-14(19)8-10-15/h5-12H,3-4H2,1-2H3,(H,20,24)
InChIKeyVCKDJJYYKWOJKL-UHFFFAOYSA-N
XLogP5.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.33
LogP ≤ 55.08
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-(phenylcarbamothioyl)phenyl] N,N-dimethylcarbamate
CID 5471256
[4-[[3-(phenylcarbamoyl)phenyl]carbamoyl]phenyl] N,N-diethylcarbamate
CID 155545014
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
N-[2-(4-bromoanilino)-2-oxoethyl]-N-ethyl-3,5-dimethoxybenzamide
CID 4882260
4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide
CID 71385643
1-(diethylcarbamothioyl)-3-(4-methoxyphenyl)urea
CID 3763474
4-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 54834198
N-(4-bromophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide
CID 108965727
[4-(4-bromophenyl)phenyl] 4-(2-methylbutanoylamino)benzoate
CID 22976536
phenyl N-[2-(4-bromoanilino)-2-oxoethyl]-N-methylcarbamate
CID 4714172
4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide
CID 34542934

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate?
The IUPAC name of [4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate (CID 5471248) is [4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate.
What is the SMILES notation for [4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate?
The canonical SMILES for [4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc(C(=S)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate?
The InChIKey is VCKDJJYYKWOJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-3-21(4-2)18(22)23-16-11-5-13(6-12-16)17(24)20-15-9-7-14(19)8-10-15/h5-12H,3-4H2,1-2H3,(H,20,24).
What are the key properties of [4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate?
[4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate has a molecular weight of 407.33 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate is sourced from PubChem (CID 5471248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).