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

C12H15BrN2OS — CID 823759

IUPACN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C12H15BrN2OS/c1-4-10(16)14-12(17)15-11-7(2)5-9(13)6-8(11)3/h5-6H,4H2,1-3H3,(H2,14,15,16,17)
InChIKeyPFCJNJMITFTBIJ-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.29
Rot. Bonds2

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

N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide (PubChem CID 823759) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide
PubChem CID823759
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C12H15BrN2OS/c1-4-10(16)14-12(17)15-11-7(2)5-9(13)6-8(11)3/h5-6H,4H2,1-3H3,(H2,14,15,16,17)
InChIKeyPFCJNJMITFTBIJ-UHFFFAOYSA-N
XLogP3.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.29
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]benzamide
CID 2279651
N-(4-bromo-2,6-dimethylphenyl)-2-methoxyacetamide
CID 60794685
N-[(2,4-dimethylphenyl)carbamothioyl]propanamide
CID 3777928
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1322242
N-[(2-methylphenyl)carbamothioyl]propanamide
CID 884642
(E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1345270
2-(2-methylphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 26163745
N-(4-bromo-2,6-dimethylphenyl)-2-(2-methoxyethoxy)acetamide
CID 113224139
1-(4-bromo-2,6-dimethylphenyl)-3-(3-methylbutyl)thiourea
CID 100563628
N-[(3-hydroxyphenyl)carbamothioyl]propanamide
CID 4939152
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 5094297
3,5-dichloro-2-(propanoylcarbamothioylamino)benzoic acid
CID 960380

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide?
The IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide (CID 823759) is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide.
What is the SMILES notation for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide?
The canonical SMILES for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide?
The InChIKey is PFCJNJMITFTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-4-10(16)14-12(17)15-11-7(2)5-9(13)6-8(11)3/h5-6H,4H2,1-3H3,(H2,14,15,16,17).
What are the key properties of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide?
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide has a molecular weight of 315.24 g/mol, XLogP of 3.29, 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]propanamide is sourced from PubChem (CID 823759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).