3-bromo-N,5-dimethylaniline;methanethioamide

C9H13BrN2S — CID 143598435

IUPAC3-bromo-N,5-dimethylaniline;methanethioamide
SMILESCNc1cc(C)cc(Br)c1.NC=S
InChIInChI=1S/C8H10BrN.CH3NS/c1-6-3-7(9)5-8(4-6)10-2;2-1-3/h3-5,10H,1-2H3;1H,(H2,2,3)
InChIKeySYOQBDDASXXRPE-UHFFFAOYSA-N
MW261.19 g/mol
LogP2.70
Rot. Bonds1

About 3-bromo-N,5-dimethylaniline;methanethioamide

3-bromo-N,5-dimethylaniline;methanethioamide (PubChem CID 143598435) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 3-bromo-N,5-dimethylaniline;methanethioamide.

Molecular Properties

Compound Name3-bromo-N,5-dimethylaniline;methanethioamide
PubChem CID143598435
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name3-bromo-N,5-dimethylaniline;methanethioamide
SMILESCNc1cc(C)cc(Br)c1.NC=S
InChIInChI=1S/C8H10BrN.CH3NS/c1-6-3-7(9)5-8(4-6)10-2;2-1-3/h3-5,10H,1-2H3;1H,(H2,2,3)
InChIKeySYOQBDDASXXRPE-UHFFFAOYSA-N
XLogP2.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3,5-dimethylbenzene;methane;1,3,5-trimethylbenzene
CID 159079937
1-bromo-3,5-dimethylbenzene;ethane
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3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 107582495
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
N-[3-methyl-5-(methylamino)phenyl]hydroxylamine
CID 143832434
3-bromo-5-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104938204
N-(3-bromo-5-methylphenyl)-2-hydrazinyl-2-oxoacetamide
CID 107577182
N-(3-bromo-5-methylphenyl)-5-(methylamino)pyridine-2-carboxamide
CID 107578475
3-[3-(3-amino-5-methylphenyl)-5-[3-methyl-5-(methylamino)phenyl]phenyl]-5-methylaniline
CID 145179763
2-(3-bromo-5-methylphenyl)propan-2-amine
CID 83710324
2-N-(3-bromo-5-methylphenyl)benzene-1,2-diamine
CID 107581799
2-(3-bromo-5-methylanilino)-N-methylacetamide
CID 107583333

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,5-dimethylaniline;methanethioamide?
The IUPAC name of 3-bromo-N,5-dimethylaniline;methanethioamide (CID 143598435) is 3-bromo-N,5-dimethylaniline;methanethioamide.
What is the SMILES notation for 3-bromo-N,5-dimethylaniline;methanethioamide?
The canonical SMILES for 3-bromo-N,5-dimethylaniline;methanethioamide is CNc1cc(C)cc(Br)c1.NC=S.
What is the InChIKey of 3-bromo-N,5-dimethylaniline;methanethioamide?
The InChIKey is SYOQBDDASXXRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN.CH3NS/c1-6-3-7(9)5-8(4-6)10-2;2-1-3/h3-5,10H,1-2H3;1H,(H2,2,3).
What are the key properties of 3-bromo-N,5-dimethylaniline;methanethioamide?
3-bromo-N,5-dimethylaniline;methanethioamide has a molecular weight of 261.19 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,5-dimethylaniline;methanethioamide is sourced from PubChem (CID 143598435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).