5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide

C13H19BrN2S — CID 114891374

IUPAC5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
SMILESCCC(CC)N(C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C13H19BrN2S/c1-4-10(5-2)16(3)12-7-6-9(14)8-11(12)13(15)17/h6-8,10H,4-5H2,1-3H3,(H2,15,17)
InChIKeyRMPHECRFMHJXQJ-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.71
Rot. Bonds5

About 5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide

5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide (PubChem CID 114891374) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
PubChem CID114891374
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide
SMILESCCC(CC)N(C)c1ccc(Br)cc1C(N)=S
InChIInChI=1S/C13H19BrN2S/c1-4-10(5-2)16(3)12-7-6-9(14)8-11(12)13(15)17/h6-8,10H,4-5H2,1-3H3,(H2,15,17)
InChIKeyRMPHECRFMHJXQJ-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.71
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(pentan-3-yl)amino]phenyl]ethanone
CID 82967354
5-bromo-2-[methyl(propyl)amino]benzenecarbothioamide
CID 114891329
4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
CID 43570912
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide
CID 114891660
5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114891742
5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarbothioamide
CID 114891586
2-(2-aminoethyl)-4-bromo-N-methyl-N-pentan-3-ylaniline
CID 114061936
5-bromo-2-pentan-3-yloxybenzenecarbothioamide
CID 83145045
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 114891869
4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659741

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide (CID 114891374) is 5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide is CCC(CC)N(C)c1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide?
The InChIKey is RMPHECRFMHJXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-4-10(5-2)16(3)12-7-6-9(14)8-11(12)13(15)17/h6-8,10H,4-5H2,1-3H3,(H2,15,17).
What are the key properties of 5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide?
5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide has a molecular weight of 315.28 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl(pentan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 114891374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).