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

C16H15BrN2OS — CID 2279651

IUPACN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(Br)cc(C)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C16H15BrN2OS/c1-10-8-13(17)9-11(2)14(10)18-16(21)19-15(20)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyCDZXGBXCDZHYSS-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.19
Rot. Bonds2

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

N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide (PubChem CID 2279651) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
PubChem CID2279651
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(Br)cc(C)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C16H15BrN2OS/c1-10-8-13(17)9-11(2)14(10)18-16(21)19-15(20)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyCDZXGBXCDZHYSS-UHFFFAOYSA-N
XLogP4.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.19
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-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1322242
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 5094297
N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 91674602
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide
CID 823759
3,5-dibromo-2-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 3262482
4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018
N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
3,5-dibromo-4-[(3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 91688320
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4956835
N-[[2-(2-methylphenyl)phenyl]carbamothioyl]benzamide
CID 15175518
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide (CID 2279651) is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide is Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide?
The InChIKey is CDZXGBXCDZHYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-10-8-13(17)9-11(2)14(10)18-16(21)19-15(20)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,18,19,20,21).
What are the key properties of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide?
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide has a molecular weight of 363.28 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2279651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).