5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine

C13H16BrN3O2S2 — CID 103361892

IUPAC5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O2S2/c1-3-21(18,19)11-12(15)16-20-13(11)17(2)8-9-4-6-10(14)7-5-9/h4-7H,3,8H2,1-2H3,(H2,15,16)
InChIKeyVMBDZSZTABNZIO-UHFFFAOYSA-N
MW390.33 g/mol
LogP2.92
Rot. Bonds5

About 5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine

5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine (PubChem CID 103361892) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine
PubChem CID103361892
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC Name5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O2S2/c1-3-21(18,19)11-12(15)16-20-13(11)17(2)8-9-4-6-10(14)7-5-9/h4-7H,3,8H2,1-2H3,(H2,15,16)
InChIKeyVMBDZSZTABNZIO-UHFFFAOYSA-N
XLogP2.92
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethylsulfonyl-5-N-methyl-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-diamine
CID 103360412
5-N-[(5-chlorothiophen-2-yl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103360768
5-N-[(4-bromophenyl)methyl]-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103361896
2-[(3-amino-4-ethylsulfonyl-1,2-thiazol-5-yl)-(2-hydroxyethyl)amino]ethanol
CID 103360672
3-amino-5-[benzyl(methyl)amino]-1,2-thiazole-4-carboxamide
CID 103381354
4-ethylsulfonyl-5-N-methyl-5-N-(3-methylcyclohexyl)-1,2-thiazole-3,5-diamine
CID 103360829
5-N-benzyl-4-methoxy-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103381362
3-amino-N,N-dimethyl-5-[methyl(pentyl)amino]-1,2-thiazole-4-sulfonamide
CID 103362628
3-[[(3-amino-4-propylsulfonyl-1,2-thiazol-5-yl)-methylamino]methyl]cyclobutan-1-ol
CID 103363278
5-N-[(3-bromophenyl)methyl]-4-cyclopropyl-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103361490
4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine
CID 103363369
1-[(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-methylamino]propan-2-ol
CID 103381593

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine (CID 103361892) is 5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine is CCS(=O)(=O)c1c(N)nsc1N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine?
The InChIKey is VMBDZSZTABNZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-3-21(18,19)11-12(15)16-20-13(11)17(2)8-9-4-6-10(14)7-5-9/h4-7H,3,8H2,1-2H3,(H2,15,16).
What are the key properties of 5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine?
5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine has a molecular weight of 390.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-bromophenyl)methyl]-4-ethylsulfonyl-5-N-methyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103361892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).