N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide

C10H12BrNOS — CID 115193789

IUPACN-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
SMILESCSc1ccc(CN(C)C(=O)Br)cc1
InChIInChI=1S/C10H12BrNOS/c1-12(10(11)13)7-8-3-5-9(14-2)6-4-8/h3-6H,7H2,1-2H3
InChIKeyVLMVUXSRYXPUGF-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.36
Rot. Bonds3

About N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide

N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide (PubChem CID 115193789) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
PubChem CID115193789
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
SMILESCSc1ccc(CN(C)C(=O)Br)cc1
InChIInChI=1S/C10H12BrNOS/c1-12(10(11)13)7-8-3-5-9(14-2)6-4-8/h3-6H,7H2,1-2H3
InChIKeyVLMVUXSRYXPUGF-UHFFFAOYSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
N-[(4-ethylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193695
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
2,2,2-trifluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62734863
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 43616405
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
CID 115167959
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
N-benzyl-N-methyl-4-methylsulfanylbenzamide
CID 78791696
1-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxamide
CID 81171712
2-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-phenylacetamide
CID 110879948

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide?
The IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide (CID 115193789) is N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide.
What is the SMILES notation for N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide?
The canonical SMILES for N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide is CSc1ccc(CN(C)C(=O)Br)cc1.
What is the InChIKey of N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide?
The InChIKey is VLMVUXSRYXPUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-12(10(11)13)7-8-3-5-9(14-2)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide?
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide has a molecular weight of 274.18 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide is sourced from PubChem (CID 115193789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).