2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide

C13H17BrN2S — CID 107277750

IUPAC2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(CC1CCC1)c1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H17BrN2S/c1-16(8-9-3-2-4-9)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H2,15,17)
InChIKeyYSIPBFHHMPKCLB-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.32
Rot. Bonds4

About 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide

2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide (PubChem CID 107277750) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
PubChem CID107277750
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(CC1CCC1)c1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C13H17BrN2S/c1-16(8-9-3-2-4-9)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H2,15,17)
InChIKeyYSIPBFHHMPKCLB-UHFFFAOYSA-N
XLogP3.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.32
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

2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide
CID 107279277
2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
CID 107277466
2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107278171
2-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 107279306
1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol
CID 114069779
2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277590
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
CID 55056927
2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide
CID 107277474
2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398803
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306773
2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
CID 54948078
2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 113419748

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide (CID 107277750) is 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide is CN(CC1CCC1)c1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide?
The InChIKey is YSIPBFHHMPKCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-16(8-9-3-2-4-9)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,2-4,8H2,1H3,(H2,15,17).
What are the key properties of 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide?
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide has a molecular weight of 313.26 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107277750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).