N-(2-bromo-4-methylphenyl)ethanethioamide

C9H10BrNS — CID 3801654

IUPACN-(2-bromo-4-methylphenyl)ethanethioamide
SMILESCC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C9H10BrNS/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
InChIKeyHTUKBMJVNZSABH-UHFFFAOYSA-N
MW244.16 g/mol
LogP3.52
Rot. Bonds1

About N-(2-bromo-4-methylphenyl)ethanethioamide

N-(2-bromo-4-methylphenyl)ethanethioamide (PubChem CID 3801654) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)ethanethioamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)ethanethioamide
PubChem CID3801654
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC NameN-(2-bromo-4-methylphenyl)ethanethioamide
SMILESCC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C9H10BrNS/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
InChIKeyHTUKBMJVNZSABH-UHFFFAOYSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-4-methylaniline
CID 11422
Acetamide, N-(2-bromo-4-methylphenyl)-
CID 69200
Benzenecarbothioamide, N-(4-methylphenyl)-
CID 804617
[3-Bromo-4-(dimethylamino)phenyl](pyrrolidin-1-yl)methanethione
CID 800492
N-(3-bromophenyl)benzenecarbothioamide
CID 899791
1-(4-Bromophenyl)-3-(4-methylphenyl)thiourea
CID 977048
Ethanethioamide, N-(4-methylphenyl)-
CID 718245
N-(2-bromo-4-methylphenyl)-2,2-dimethylpropanamide
CID 4410416
2-Bromo-4-methylphenylthiourea
CID 4011538
2-bromo-N,N-dimethyl-4-(1-piperidinylcarbonothioyl)aniline
CID 952051
Benzenecarbothioamide, N-(4-bromophenyl)-
CID 1399104
5-Bromoindoline-2-thione
CID 11736312

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)ethanethioamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)ethanethioamide (CID 3801654) is N-(2-bromo-4-methylphenyl)ethanethioamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)ethanethioamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)ethanethioamide is CC(=S)Nc1ccc(C)cc1Br.
What is the InChIKey of N-(2-bromo-4-methylphenyl)ethanethioamide?
The InChIKey is HTUKBMJVNZSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12).
What are the key properties of N-(2-bromo-4-methylphenyl)ethanethioamide?
N-(2-bromo-4-methylphenyl)ethanethioamide has a molecular weight of 244.16 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)ethanethioamide is sourced from PubChem (CID 3801654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).