N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide

C13H16Br2N2OS — CID 2824625

IUPACN-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCc1cc(Br)c(NC(=S)NC(=O)C(C)(C)C)c(Br)c1
InChIInChI=1S/C13H16Br2N2OS/c1-7-5-8(14)10(9(15)6-7)16-12(19)17-11(18)13(2,3)4/h5-6H,1-4H3,(H2,16,17,18,19)
InChIKeyOSDVTYFKWKZKSO-UHFFFAOYSA-N
MW408.16 g/mol
LogP4.38
Rot. Bonds1

About N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide

N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 2824625) has the molecular formula C13H16Br2N2OS and a molecular weight of 408.16 g/mol. Its IUPAC name is N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide
PubChem CID2824625
Molecular FormulaC13H16Br2N2OS
Molecular Weight408.16 g/mol
Exact Mass405.94
IUPAC NameN-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCc1cc(Br)c(NC(=S)NC(=O)C(C)(C)C)c(Br)c1
InChIInChI=1S/C13H16Br2N2OS/c1-7-5-8(14)10(9(15)6-7)16-12(19)17-11(18)13(2,3)4/h5-6H,1-4H3,(H2,16,17,18,19)
InChIKeyOSDVTYFKWKZKSO-UHFFFAOYSA-N
XLogP4.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 54.38
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-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2362359
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2375679
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide
CID 823823
N-(4-bromo-2,6-dimethylphenyl)-N'-pentanoylthiourea
CID 1718175
N-[(4-bromo-2-methylphenyl)carbamothioyl]hexanamide
CID 1798157
N-(4-bromo-2,6-dimethylphenyl)-N'-butyrylthiourea
CID 823743
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide
CID 823759
(2,6-Dibromo-4-methylphenyl)thiourea
CID 2732132
N-(2,6-dibromo-4-methylphenyl)acetamide
CID 329552
O-methyl N-(2,6-dibromo-4-methylphenyl)carbamothioate
CID 2824636
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17099812
[2,6-Dibromo-4-(trifluoromethyl)phenyl]thiourea
CID 169356103

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide (CID 2824625) is N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide is Cc1cc(Br)c(NC(=S)NC(=O)C(C)(C)C)c(Br)c1.
What is the InChIKey of N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is OSDVTYFKWKZKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2OS/c1-7-5-8(14)10(9(15)6-7)16-12(19)17-11(18)13(2,3)4/h5-6H,1-4H3,(H2,16,17,18,19).
What are the key properties of N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide?
N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 408.16 g/mol, XLogP of 4.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 2824625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).