2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide

C13H13BrN2S2 — CID 114882304

IUPAC2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide
SMILESCc1ccc(CNc2cccc(Br)c2C(N)=S)s1
InChIInChI=1S/C13H13BrN2S2/c1-8-5-6-9(18-8)7-16-11-4-2-3-10(14)12(11)13(15)17/h2-6,16H,7H2,1H3,(H2,15,17)
InChIKeySBPAUQJIZGBBGK-UHFFFAOYSA-N
MW341.30 g/mol
LogP4.07
Rot. Bonds4

About 2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide

2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide (PubChem CID 114882304) has the molecular formula C13H13BrN2S2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide
PubChem CID114882304
Molecular FormulaC13H13BrN2S2
Molecular Weight341.30 g/mol
Exact Mass339.97
IUPAC Name2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide
SMILESCc1ccc(CNc2cccc(Br)c2C(N)=S)s1
InChIInChI=1S/C13H13BrN2S2/c1-8-5-6-9(18-8)7-16-11-4-2-3-10(14)12(11)13(15)17/h2-6,16H,7H2,1H3,(H2,15,17)
InChIKeySBPAUQJIZGBBGK-UHFFFAOYSA-N
XLogP4.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 54.07
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

2-methyl-3-[(5-methylthiophen-2-yl)methylamino]benzamide
CID 43694008
2-(3-bromo-2-carbamothioylanilino)acetamide
CID 114881763
2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 106010326
6-[(5-methylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 64596062
2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 114881909
2-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28619767
2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide
CID 114882712
4,6-dimethyl-2-[(5-methylthiophen-2-yl)methylamino]pyridine-3-carbothioamide
CID 62056556
2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43683008
2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide
CID 114100289
2-bromo-6-[(5-chlorothiophen-2-yl)methylamino]benzoic acid
CID 114888267
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
CID 103292612

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide (CID 114882304) is 2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide is Cc1ccc(CNc2cccc(Br)c2C(N)=S)s1.
What is the InChIKey of 2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is SBPAUQJIZGBBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S2/c1-8-5-6-9(18-8)7-16-11-4-2-3-10(14)12(11)13(15)17/h2-6,16H,7H2,1H3,(H2,15,17).
What are the key properties of 2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide?
2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 341.30 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114882304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).