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

C13H17BrN2OS — CID 823743

IUPACN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C13H17BrN2OS/c1-4-5-11(17)15-13(18)16-12-8(2)6-10(14)7-9(12)3/h6-7H,4-5H2,1-3H3,(H2,15,16,17,18)
InChIKeySKDNSLYDKHIGOD-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.68
Rot. Bonds3

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

N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide (PubChem CID 823743) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide
PubChem CID823743
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C13H17BrN2OS/c1-4-5-11(17)15-13(18)16-12-8(2)6-10(14)7-9(12)3/h6-7H,4-5H2,1-3H3,(H2,15,16,17,18)
InChIKeySKDNSLYDKHIGOD-UHFFFAOYSA-N
XLogP3.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.68
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]cyclopentanecarboxamide
CID 2375679
N-(4-bromo-2-methylphenyl)-N'-(3,5-dimethylphenyl)thiourea
CID 2731494
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide
CID 823823
N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide
CID 833919
N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide
CID 886172
N-(4-bromo-2,6-dimethylphenyl)-N'-pentanoylthiourea
CID 1718175
N-[(4-bromo-2-methylphenyl)carbamothioyl]hexanamide
CID 1798157
N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 2376105
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]propanamide
CID 823759
N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 2824625
N-[(4-bromo-2-methylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 168295108
N-(4-bromo-2,6-dimethylphenyl)pentanamide
CID 1721836

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide?
The IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide (CID 823743) is N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide.
What is the SMILES notation for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide?
The canonical SMILES for N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide?
The InChIKey is SKDNSLYDKHIGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-4-5-11(17)15-13(18)16-12-8(2)6-10(14)7-9(12)3/h6-7H,4-5H2,1-3H3,(H2,15,16,17,18).
What are the key properties of N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide?
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]butanamide has a molecular weight of 329.26 g/mol, XLogP of 3.68, 3 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]butanamide is sourced from PubChem (CID 823743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).