5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide

C11H15BrN2S — CID 114891329

IUPAC5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
SMILESCCCN(C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H15BrN2S/c1-3-6-14(2)10-5-4-8(12)7-9(10)11(13)15/h4-5,7H,3,6H2,1-2H3,(H2,13,15)
InChIKeySCFJBVBNPRFKLX-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.93
Rot. Bonds4

About 5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide

5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide (PubChem CID 114891329) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
PubChem CID114891329
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
SMILESCCCN(C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H15BrN2S/c1-3-6-14(2)10-5-4-8(12)7-9(10)11(13)15/h4-5,7H,3,6H2,1-2H3,(H2,13,15)
InChIKeySCFJBVBNPRFKLX-UHFFFAOYSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.93
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

1-[5-bromo-2-[methyl(propyl)amino]phenyl]ethanone
CID 82967352
5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide
CID 114891660
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 114891869
5-bromo-2-[methyl(propyl)amino]benzenecarboximidamide
CID 114892861
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 114891374
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578
3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
CID 60930072
3-(4-bromo-2-carbamoyl-N-methylanilino)propanoic acid
CID 114890015
5-bromo-2-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114891368
5-bromo-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarbothioamide
CID 114891944

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide (CID 114891329) is 5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide is CCCN(C)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide?
The InChIKey is SCFJBVBNPRFKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c1-3-6-14(2)10-5-4-8(12)7-9(10)11(13)15/h4-5,7H,3,6H2,1-2H3,(H2,13,15).
What are the key properties of 5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide?
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide has a molecular weight of 287.23 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114891329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).