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

C11H21N3S2 — CID 103359595

IUPAC5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine
SMILESCCCCCC(C)Nc1snc(N)c1SC
InChIInChI=1S/C11H21N3S2/c1-4-5-6-7-8(2)13-11-9(15-3)10(12)14-16-11/h8,13H,4-7H2,1-3H3,(H2,12,14)
InChIKeyUZALREZCKQNVBR-UHFFFAOYSA-N
MW259.44 g/mol
LogP3.83
Rot. Bonds7

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

5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine (PubChem CID 103359595) has the molecular formula C11H21N3S2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine
PubChem CID103359595
Molecular FormulaC11H21N3S2
Molecular Weight259.44 g/mol
Exact Mass259.12
IUPAC Name5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine
SMILESCCCCCC(C)Nc1snc(N)c1SC
InChIInChI=1S/C11H21N3S2/c1-4-5-6-7-8(2)13-11-9(15-3)10(12)14-16-11/h8,13H,4-7H2,1-3H3,(H2,12,14)
InChIKeyUZALREZCKQNVBR-UHFFFAOYSA-N
XLogP3.83
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine (CID 103359595) is 5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine is CCCCCC(C)Nc1snc(N)c1SC.
What is the InChIKey of 5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
The InChIKey is UZALREZCKQNVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S2/c1-4-5-6-7-8(2)13-11-9(15-3)10(12)14-16-11/h8,13H,4-7H2,1-3H3,(H2,12,14).
What are the key properties of 5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine?
5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine has a molecular weight of 259.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-heptan-2-yl-4-methylsulfanyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103359595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).