5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine

C11H21N3S — CID 103359600

IUPAC5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine
SMILESCCCCCC(C)Nc1snc(N)c1C
InChIInChI=1S/C11H21N3S/c1-4-5-6-7-8(2)13-11-9(3)10(12)14-15-11/h8,13H,4-7H2,1-3H3,(H2,12,14)
InChIKeyUSNSWGUYYPKSFS-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.41
Rot. Bonds6

About 5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine

5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine (PubChem CID 103359600) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine
PubChem CID103359600
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine
SMILESCCCCCC(C)Nc1snc(N)c1C
InChIInChI=1S/C11H21N3S/c1-4-5-6-7-8(2)13-11-9(3)10(12)14-15-11/h8,13H,4-7H2,1-3H3,(H2,12,14)
InChIKeyUSNSWGUYYPKSFS-UHFFFAOYSA-N
XLogP3.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-5-(butylamino)-1,2-thiazole-4-carbonitrile
CID 14171366
4-methyl-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
CID 103364950
4-methyl-5-N-(5,5,5-trifluoropentyl)-1,2-thiazole-3,5-diamine
CID 103364977
4-methyl-5-N-(4,4,4-trifluorobutan-2-yl)-1,2-thiazole-3,5-diamine
CID 105942296
5-N-(2-fluoroethyl)-4-methyl-1,2-thiazole-3,5-diamine
CID 130505175
5-N-(1,1-difluoropropan-2-yl)-4-methyl-1,2-thiazole-3,5-diamine
CID 131025771
5-N-(4,4-difluorobutan-2-yl)-4-methyl-1,2-thiazole-3,5-diamine
CID 131049242
4-methyl-5-N-(2-piperidin-1-ylpropyl)-1,2-thiazole-3,5-diamine
CID 103359192
5-N-[2-(dimethylamino)propyl]-4-methyl-1,2-thiazole-3,5-diamine
CID 103359276
4-methyl-5-N-(4-methylpentyl)-1,2-thiazole-3,5-diamine
CID 103359310
5-N-(1-ethylpiperidin-4-yl)-4-methyl-1,2-thiazole-3,5-diamine
CID 103359350
5-N-(2,2-dimethylpropyl)-4-methyl-1,2-thiazole-3,5-diamine
CID 103359358

Frequently Asked Questions

What is the IUPAC name of 5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine (CID 103359600) is 5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine is CCCCCC(C)Nc1snc(N)c1C.
What is the InChIKey of 5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine?
The InChIKey is USNSWGUYYPKSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-5-6-7-8(2)13-11-9(3)10(12)14-15-11/h8,13H,4-7H2,1-3H3,(H2,12,14).
What are the key properties of 5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine?
5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine has a molecular weight of 227.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-heptan-2-yl-4-methyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103359600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).