S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate

C10H12BrNOS — CID 86620291

IUPACS-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate
SMILESCc1cc(SC(=O)N(C)C)ccc1Br
InChIInChI=1S/C10H12BrNOS/c1-7-6-8(4-5-9(7)11)14-10(13)12(2)3/h4-6H,1-3H3
InChIKeyIEROUWJPVPAKME-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.53
Rot. Bonds1

About S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate

S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate (PubChem CID 86620291) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate
PubChem CID86620291
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC NameS-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate
SMILESCc1cc(SC(=O)N(C)C)ccc1Br
InChIInChI=1S/C10H12BrNOS/c1-7-6-8(4-5-9(7)11)14-10(13)12(2)3/h4-6H,1-3H3
InChIKeyIEROUWJPVPAKME-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid
CID 23363323
(4-bromo-3-methylphenyl)sulfanylmethanesulfonic acid
CID 88825689
S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate
CID 157185036
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CID 121220452
1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea
CID 20519913
2-[(4-bromo-3-methylphenyl)methylamino]-N,N,4-trimethylpentanamide
CID 66473597
1-bromo-2-methyl-4-(trifluoromethylsulfanyl)benzene
CID 139371746
S-(2,4-dimethylphenyl) N,N-dimethylcarbamothioate
CID 23250907
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-3-methylbenzamide
CID 112705694
4-bromo-N,3-dimethyl-N-(4-methylphenyl)benzamide
CID 112705888
N-(4-bromo-3-methylphenyl)-2-chloro-N-methylacetamide
CID 82093743
S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate
CID 89417667

Frequently Asked Questions

What is the IUPAC name of S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate (CID 86620291) is S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate is Cc1cc(SC(=O)N(C)C)ccc1Br.
What is the InChIKey of S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate?
The InChIKey is IEROUWJPVPAKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-7-6-8(4-5-9(7)11)14-10(13)12(2)3/h4-6H,1-3H3.
What are the key properties of S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate?
S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate has a molecular weight of 274.18 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 86620291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).