4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide

C13H13BrN2S2 — CID 54984665

IUPAC4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1cc(Br)cs1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H13BrN2S2/c1-16(7-12-6-10(14)8-18-12)11-4-2-9(3-5-11)13(15)17/h2-6,8H,7H2,1H3,(H2,15,17)
InChIKeyGWGPKBJKCUAZKE-UHFFFAOYSA-N
MW341.30 g/mol
LogP3.78
Rot. Bonds4

About 4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide

4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide (PubChem CID 54984665) has the molecular formula C13H13BrN2S2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
PubChem CID54984665
Molecular FormulaC13H13BrN2S2
Molecular Weight341.30 g/mol
Exact Mass339.97
IUPAC Name4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1cc(Br)cs1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H13BrN2S2/c1-16(7-12-6-10(14)8-18-12)11-4-2-9(3-5-11)13(15)17/h2-6,8H,7H2,1H3,(H2,15,17)
InChIKeyGWGPKBJKCUAZKE-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-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 54987161
1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
CID 114065802
5-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114891555
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184
4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123925
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62970187
4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide
CID 63356603
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethylaniline
CID 55193368
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylaniline
CID 113295412
N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline
CID 63550999
4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 43564551
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline
CID 63551376

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide (CID 54984665) is 4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide is CN(Cc1cc(Br)cs1)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is GWGPKBJKCUAZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S2/c1-16(7-12-6-10(14)8-18-12)11-4-2-9(3-5-11)13(15)17/h2-6,8H,7H2,1H3,(H2,15,17).
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide?
4-[(4-bromothiophen-2-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-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 54984665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).