4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide

C18H19BrN2OS — CID 3004250

IUPAC4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide
SMILESCCc1cccc(CC)c1NC(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2OS/c1-3-12-6-5-7-13(4-2)16(12)20-18(23)21-17(22)14-8-10-15(19)11-9-14/h5-11H,3-4H2,1-2H3,(H2,20,21,22,23)
InChIKeyPHNGFSCBIVNEKD-UHFFFAOYSA-N
MW391.33 g/mol
LogP4.70
Rot. Bonds4

About 4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide

4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide (PubChem CID 3004250) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is 4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide
PubChem CID3004250
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide
SMILESCCc1cccc(CC)c1NC(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2OS/c1-3-12-6-5-7-13(4-2)16(12)20-18(23)21-17(22)14-8-10-15(19)11-9-14/h5-11H,3-4H2,1-2H3,(H2,20,21,22,23)
InChIKeyPHNGFSCBIVNEKD-UHFFFAOYSA-N
XLogP4.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-diethylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 19187822
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 54791581
N-[(4-bromo-2-iodophenyl)carbamothioyl]-4-ethylbenzamide
CID 4000278
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
N-[(2,6-diethylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 110191073
5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
CID 17353278
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
5-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]furan-2-carboxamide
CID 4936274
4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide
CID 54791779
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
3-bromo-N-[(2-ethyl-6-methylphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352305

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide (CID 3004250) is 4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide is CCc1cccc(CC)c1NC(=S)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide?
The InChIKey is PHNGFSCBIVNEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2OS/c1-3-12-6-5-7-13(4-2)16(12)20-18(23)21-17(22)14-8-10-15(19)11-9-14/h5-11H,3-4H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide?
4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide has a molecular weight of 391.33 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,6-diethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3004250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).