3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide

C12H16BrClN2S — CID 113470998

IUPAC3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide
SMILESCC(CN(C)Cc1ccc(Br)cc1Cl)C(N)=S
InChIInChI=1S/C12H16BrClN2S/c1-8(12(15)17)6-16(2)7-9-3-4-10(13)5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17)
InChIKeySKNRRDKDMNOXCI-UHFFFAOYSA-N
MW335.70 g/mol
LogP3.46
Rot. Bonds5

About 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide

3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide (PubChem CID 113470998) has the molecular formula C12H16BrClN2S and a molecular weight of 335.70 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide
PubChem CID113470998
Molecular FormulaC12H16BrClN2S
Molecular Weight335.70 g/mol
Exact Mass333.99
IUPAC Name3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide
SMILESCC(CN(C)Cc1ccc(Br)cc1Cl)C(N)=S
InChIInChI=1S/C12H16BrClN2S/c1-8(12(15)17)6-16(2)7-9-3-4-10(13)5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17)
InChIKeySKNRRDKDMNOXCI-UHFFFAOYSA-N
XLogP3.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.70
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 115598263
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409121
2-[(4-bromo-2-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 48935476
2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid
CID 115462363
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 62161799
3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914748
2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
CID 43175002
5-bromo-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 79712299
N'-[(2,4-dichlorophenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 115198677
3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 82918323
3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54992271

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide (CID 113470998) is 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide is CC(CN(C)Cc1ccc(Br)cc1Cl)C(N)=S.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide?
The InChIKey is SKNRRDKDMNOXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2S/c1-8(12(15)17)6-16(2)7-9-3-4-10(13)5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17).
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide?
3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide has a molecular weight of 335.70 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide is sourced from PubChem (CID 113470998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).