N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide

C14H20BrNOS — CID 115194275

IUPACN-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide
SMILESCC(C)Sc1ccc(C(C)(C)CNC(=O)Br)cc1
InChIInChI=1S/C14H20BrNOS/c1-10(2)18-12-7-5-11(6-8-12)14(3,4)9-16-13(15)17/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyCJUFYEMKBSIKNT-UHFFFAOYSA-N
MW330.29 g/mol
LogP4.57
Rot. Bonds5

About N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide

N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide (PubChem CID 115194275) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide
PubChem CID115194275
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC NameN-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide
SMILESCC(C)Sc1ccc(C(C)(C)CNC(=O)Br)cc1
InChIInChI=1S/C14H20BrNOS/c1-10(2)18-12-7-5-11(6-8-12)14(3,4)9-16-13(15)17/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyCJUFYEMKBSIKNT-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.57
H-Bond Donors ≤ 51
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-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamic acid
CID 115171438
N-[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamoyl bromide
CID 115194195
N-(hydrazinylmethyl)-2-methyl-2-(4-propan-2-ylsulfanylphenyl)propan-1-amine
CID 115261466
N-[2-methyl-2-(4-propylphenyl)propyl]carbamoyl bromide
CID 115194217
N-(2-amino-2-ethylbutyl)-4-propan-2-ylsulfanylbenzamide
CID 119643680
2-(4-propan-2-ylsulfanylphenyl)propan-2-ol
CID 84677942
[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid
CID 115170564
N',2-dimethyl-2-(4-propan-2-ylsulfanylphenyl)propanehydrazide
CID 116847204
N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide
CID 115194297
N-[(2S)-2-hydroxy-2-phenylpropyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 95368026
[2-methyl-2-(4-propan-2-ylphenyl)propyl]carbamic acid
CID 115171362
1-[2-methyl-2-(4-methylphenyl)propyl]-3-(2-methylpropyl)urea
CID 113214142

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide?
The IUPAC name of N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide (CID 115194275) is N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide.
What is the SMILES notation for N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide?
The canonical SMILES for N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide is CC(C)Sc1ccc(C(C)(C)CNC(=O)Br)cc1.
What is the InChIKey of N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide?
The InChIKey is CJUFYEMKBSIKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-10(2)18-12-7-5-11(6-8-12)14(3,4)9-16-13(15)17/h5-8,10H,9H2,1-4H3,(H,16,17).
What are the key properties of N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide?
N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide has a molecular weight of 330.29 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(4-propan-2-ylsulfanylphenyl)propyl]carbamoyl bromide is sourced from PubChem (CID 115194275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).