4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide

C13H13BrN2S2 — CID 54987161

IUPAC4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1csc(Br)c1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H13BrN2S2/c1-16(7-9-6-12(14)18-8-9)11-4-2-10(3-5-11)13(15)17/h2-6,8H,7H2,1H3,(H2,15,17)
InChIKeyKUAOUBOKUKBIPM-UHFFFAOYSA-N
MW341.30 g/mol
LogP3.78
Rot. Bonds4

About 4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide

4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide (PubChem CID 54987161) has the molecular formula C13H13BrN2S2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
PubChem CID54987161
Molecular FormulaC13H13BrN2S2
Molecular Weight341.30 g/mol
Exact Mass339.97
IUPAC Name4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1csc(Br)c1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H13BrN2S2/c1-16(7-9-6-12(14)18-8-9)11-4-2-10(3-5-11)13(15)17/h2-6,8H,7H2,1H3,(H2,15,17)
InChIKeyKUAOUBOKUKBIPM-UHFFFAOYSA-N
XLogP3.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 53.78
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

4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 54984665
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62970187
4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 43564551
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81306253
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76910054
(1S)-1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-pyridinyl]ethanol
CID 83131703
(1R)-1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-pyridinyl]ethanol
CID 83131878
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-2-fluorobenzenecarbothioamide
CID 107115437
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
(1R)-1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]propan-1-ol
CID 103959914
4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde
CID 114064085

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide (CID 54987161) is 4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide is CN(Cc1csc(Br)c1)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is KUAOUBOKUKBIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S2/c1-16(7-9-6-12(14)18-8-9)11-4-2-10(3-5-11)13(15)17/h2-6,8H,7H2,1H3,(H2,15,17).
What are the key properties of 4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide?
4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 341.30 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 54987161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).