3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide

C13H14BrN3S2 — CID 82805043

IUPAC3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1csc(C(C)Nc2ccc(C(N)=S)cc2Br)n1
InChIInChI=1S/C13H14BrN3S2/c1-7-6-19-13(16-7)8(2)17-11-4-3-9(12(15)18)5-10(11)14/h3-6,8,17H,1-2H3,(H2,15,18)
InChIKeyMMJGGWMZMQUKQB-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.02
Rot. Bonds4

About 3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide

3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 82805043) has the molecular formula C13H14BrN3S2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
PubChem CID82805043
Molecular FormulaC13H14BrN3S2
Molecular Weight356.31 g/mol
Exact Mass354.98
IUPAC Name3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1csc(C(C)Nc2ccc(C(N)=S)cc2Br)n1
InChIInChI=1S/C13H14BrN3S2/c1-7-6-19-13(16-7)8(2)17-11-4-3-9(12(15)18)5-10(11)14/h3-6,8,17H,1-2H3,(H2,15,18)
InChIKeyMMJGGWMZMQUKQB-UHFFFAOYSA-N
XLogP4.02
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 82804954
2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 107935034
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide
CID 82804641
2-methyl-6-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-4-carbothioamide
CID 114767732
3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide
CID 82804341
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 82786388
3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
CID 82805163
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
3-bromo-4-(1-thiophen-2-ylpropan-2-ylamino)benzenecarbothioamide
CID 82804851
4-bromo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 63091420
3-bromo-2-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridine-2,5-diamine
CID 79534289

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (CID 82805043) is 3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is Cc1csc(C(C)Nc2ccc(C(N)=S)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is MMJGGWMZMQUKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S2/c1-7-6-19-13(16-7)8(2)17-11-4-3-9(12(15)18)5-10(11)14/h3-6,8,17H,1-2H3,(H2,15,18).
What are the key properties of 3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 356.31 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 82805043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).