5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide

C13H13BrN2S2 — CID 114891240

IUPAC5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1NCCc1cccs1
InChIInChI=1S/C13H13BrN2S2/c14-9-3-4-12(11(8-9)13(15)17)16-6-5-10-2-1-7-18-10/h1-4,7-8,16H,5-6H2,(H2,15,17)
InChIKeyKTXXPQDSOCIHCB-UHFFFAOYSA-N
MW341.30 g/mol
LogP3.80
Rot. Bonds5

About 5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide

5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide (PubChem CID 114891240) has the molecular formula C13H13BrN2S2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide
PubChem CID114891240
Molecular FormulaC13H13BrN2S2
Molecular Weight341.30 g/mol
Exact Mass339.97
IUPAC Name5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1NCCc1cccs1
InChIInChI=1S/C13H13BrN2S2/c14-9-3-4-12(11(8-9)13(15)17)16-6-5-10-2-1-7-18-10/h1-4,7-8,16H,5-6H2,(H2,15,17)
InChIKeyKTXXPQDSOCIHCB-UHFFFAOYSA-N
XLogP3.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 53.80
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

5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
5-bromo-N-(2-thiophen-2-ylethyl)-2-(trifluoromethyl)aniline
CID 107285876
5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
CID 114891829
5-bromo-2-chloro-N-(2-thiophen-2-ylethyl)benzamide
CID 27770225
3-amino-4-(2-thiophen-2-ylethylamino)benzamide
CID 43382673
5-sulfamoyl-2-(2-thiophen-2-ylethylamino)benzoic acid
CID 43322707
5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide
CID 114127801
2,4-dichloro-N-(2-thiophen-2-ylethyl)aniline
CID 63773799
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
2-amino-4-bromo-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 43257668
2-[2-(4-aminophenyl)ethylamino]-5-bromobenzamide
CID 114893954
5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
CID 102698271

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide (CID 114891240) is 5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide is NC(=S)c1cc(Br)ccc1NCCc1cccs1.
What is the InChIKey of 5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide?
The InChIKey is KTXXPQDSOCIHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S2/c14-9-3-4-12(11(8-9)13(15)17)16-6-5-10-2-1-7-18-10/h1-4,7-8,16H,5-6H2,(H2,15,17).
What are the key properties of 5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide?
5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide has a molecular weight of 341.30 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 114891240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).