2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide

C14H20BrN3S — CID 114882394

IUPAC2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
SMILESCN(CCN1CCCC1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H20BrN3S/c1-17(9-10-18-7-2-3-8-18)12-6-4-5-11(15)13(12)14(16)19/h4-6H,2-3,7-10H2,1H3,(H2,16,19)
InChIKeyYHBORVAGGJGJPQ-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.62
Rot. Bonds5

About 2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide

2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide (PubChem CID 114882394) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
PubChem CID114882394
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
SMILESCN(CCN1CCCC1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C14H20BrN3S/c1-17(9-10-18-7-2-3-8-18)12-6-4-5-11(15)13(12)14(16)19/h4-6H,2-3,7-10H2,1H3,(H2,16,19)
InChIKeyYHBORVAGGJGJPQ-UHFFFAOYSA-N
XLogP2.62
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 55163227
3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide
CID 114288533
2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide
CID 114882516
2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 114882059
2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 114881999
2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 114881958
3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 107108263
3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyrazine-2-carbothioamide
CID 63210825
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
2-bromo-6-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114882000
1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol
CID 55163814

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide (CID 114882394) is 2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide is CN(CCN1CCCC1)c1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The InChIKey is YHBORVAGGJGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-17(9-10-18-7-2-3-8-18)12-6-4-5-11(15)13(12)14(16)19/h4-6H,2-3,7-10H2,1H3,(H2,16,19).
What are the key properties of 2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide has a molecular weight of 342.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114882394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).