4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine

C12H19N5O2S2 — CID 103360335

IUPAC4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCCCCn1ccnc1
InChIInChI=1S/C12H19N5O2S2/c1-2-21(18,19)10-11(13)16-20-12(10)15-5-3-4-7-17-8-6-14-9-17/h6,8-9,15H,2-5,7H2,1H3,(H2,13,16)
InChIKeyCUBFGLNTMYOXGT-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.61
Rot. Bonds8

About 4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine

4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine (PubChem CID 103360335) has the molecular formula C12H19N5O2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine
PubChem CID103360335
Molecular FormulaC12H19N5O2S2
Molecular Weight329.45 g/mol
Exact Mass329.10
IUPAC Name4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine
SMILESCCS(=O)(=O)c1c(N)nsc1NCCCCn1ccnc1
InChIInChI=1S/C12H19N5O2S2/c1-2-21(18,19)10-11(13)16-20-12(10)15-5-3-4-7-17-8-6-14-9-17/h6,8-9,15H,2-5,7H2,1H3,(H2,13,16)
InChIKeyCUBFGLNTMYOXGT-UHFFFAOYSA-N
XLogP1.61
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-N-(3-imidazol-1-ylpropyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine
CID 103382745
ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate
CID 103382747
5-N-(4-imidazol-1-ylbutyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine
CID 103360334
5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
CID 103382750
4-ethylsulfonyl-5-N-[4-(2-methoxyethoxy)butyl]-1,2-thiazole-3,5-diamine
CID 103365343
5-N-(2-imidazol-1-ylethyl)-4-methyl-1,2-thiazole-3,5-diamine
CID 103359501
5-N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-1,2-thiazole-3,5-diamine
CID 103359429
4-propylsulfonyl-5-N-(2-pyrazol-1-ylethyl)-1,2-thiazole-3,5-diamine
CID 103359563
3-ethyl-N-(4-imidazol-1-ylbutyl)-1,2,4-thiadiazol-5-amine
CID 65277183
5-acetyl-4-amino-2-(3-imidazol-1-ylpropylamino)thiophene-3-carbonitrile
CID 103426816
6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19142491
N-(6-imidazol-1-ylhexyl)methanesulfonamide
CID 110441232

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine (CID 103360335) is 4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine is CCS(=O)(=O)c1c(N)nsc1NCCCCn1ccnc1.
What is the InChIKey of 4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine?
The InChIKey is CUBFGLNTMYOXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S2/c1-2-21(18,19)10-11(13)16-20-12(10)15-5-3-4-7-17-8-6-14-9-17/h6,8-9,15H,2-5,7H2,1H3,(H2,13,16).
What are the key properties of 4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine?
4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine has a molecular weight of 329.45 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103360335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).