2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide

C13H17BrN2OS — CID 114882516

IUPAC2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(CC1CC(O)C1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C13H17BrN2OS/c1-16(7-8-5-9(17)6-8)11-4-2-3-10(14)12(11)13(15)18/h2-4,8-9,17H,5-7H2,1H3,(H2,15,18)
InChIKeyUZMUPMONYVEAFT-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.29
Rot. Bonds4

About 2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide

2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 114882516) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide
PubChem CID114882516
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(CC1CC(O)C1)c1cccc(Br)c1C(N)=S
InChIInChI=1S/C13H17BrN2OS/c1-16(7-8-5-9(17)6-8)11-4-2-3-10(14)12(11)13(15)18/h2-4,8-9,17H,5-7H2,1H3,(H2,15,18)
InChIKeyUZMUPMONYVEAFT-UHFFFAOYSA-N
XLogP2.29
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(aminomethyl)-3-bromo-N-methylanilino]methyl]cyclobutan-1-ol
CID 114879720
2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 114882394
2-bromo-6-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 114882059
2-bromo-6-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 114881999
2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide
CID 114882090
2-bromo-6-[cyclobutylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883247
2-bromo-6-[cyclopentyl(methyl)amino]benzenecarbothioamide
CID 114881958
2-[cyclobutylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79519658
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
2-[cyclohexylmethyl(methyl)amino]-6-fluorobenzenecarbothioamide
CID 79513340
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
2-bromo-6-[methyl(pyridin-2-ylmethyl)amino]benzenecarbothioamide
CID 114882000

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide (CID 114882516) is 2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide is CN(CC1CC(O)C1)c1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is UZMUPMONYVEAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-16(7-8-5-9(17)6-8)11-4-2-3-10(14)12(11)13(15)18/h2-4,8-9,17H,5-7H2,1H3,(H2,15,18).
What are the key properties of 2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide?
2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 329.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-hydroxycyclobutyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114882516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).