5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine

C11H14BrN3O2S3 — CID 103359632

IUPAC5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCc1cc(Br)cs1
InChIInChI=1S/C11H14BrN3O2S3/c1-2-3-20(16,17)9-10(13)15-19-11(9)14-5-8-4-7(12)6-18-8/h4,6,14H,2-3,5H2,1H3,(H2,13,15)
InChIKeyBNHBODXOXOXLIC-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.35
Rot. Bonds6

About 5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine

5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine (PubChem CID 103359632) has the molecular formula C11H14BrN3O2S3 and a molecular weight of 396.36 g/mol. Its IUPAC name is 5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
PubChem CID103359632
Molecular FormulaC11H14BrN3O2S3
Molecular Weight396.36 g/mol
Exact Mass394.94
IUPAC Name5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCc1cc(Br)cs1
InChIInChI=1S/C11H14BrN3O2S3/c1-2-3-20(16,17)9-10(13)15-19-11(9)14-5-8-4-7(12)6-18-8/h4,6,14H,2-3,5H2,1H3,(H2,13,15)
InChIKeyBNHBODXOXOXLIC-UHFFFAOYSA-N
XLogP3.35
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
CID 103361208
5-N-[(4-bromothiophen-2-yl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
CID 103378654
5-N-[(1-methylimidazol-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
CID 103361217
N-[2-[(3-amino-4-propylsulfonyl-1,2-thiazol-5-yl)amino]ethyl]acetamide
CID 103364028
5-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
CID 106044505
3-amino-5-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 103378658
5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
CID 106412743
4-propylsulfonyl-5-N-(2-pyrazol-1-ylethyl)-1,2-thiazole-3,5-diamine
CID 103359563
5-N-(2-morpholin-4-ylethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine
CID 103363694
5-N-[2-(1H-imidazol-5-yl)ethyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine
CID 103359875
4-ethylsulfonyl-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-diamine
CID 103363537
4-propylsulfonyl-5-N-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazole-3,5-diamine
CID 106218886

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine (CID 103359632) is 5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine is CCCS(=O)(=O)c1c(N)nsc1NCc1cc(Br)cs1.
What is the InChIKey of 5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine?
The InChIKey is BNHBODXOXOXLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S3/c1-2-3-20(16,17)9-10(13)15-19-11(9)14-5-8-4-7(12)6-18-8/h4,6,14H,2-3,5H2,1H3,(H2,13,15).
What are the key properties of 5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine?
5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine has a molecular weight of 396.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-bromothiophen-2-yl)methyl]-4-propylsulfonyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103359632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).