5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine

C11H20N4S — CID 79958653

IUPAC5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine
SMILESCC1(C)CSCC(NCCc2ncn[nH]2)C1
InChIInChI=1S/C11H20N4S/c1-11(2)5-9(6-16-7-11)12-4-3-10-13-8-14-15-10/h8-9,12H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyYGJOXHBACWHZIF-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.47
Rot. Bonds4

About 5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine

5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine (PubChem CID 79958653) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine
PubChem CID79958653
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine
SMILESCC1(C)CSCC(NCCc2ncn[nH]2)C1
InChIInChI=1S/C11H20N4S/c1-11(2)5-9(6-16-7-11)12-4-3-10-13-8-14-15-10/h8-9,12H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyYGJOXHBACWHZIF-UHFFFAOYSA-N
XLogP1.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine (CID 79958653) is 5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine is CC1(C)CSCC(NCCc2ncn[nH]2)C1.
What is the InChIKey of 5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine?
The InChIKey is YGJOXHBACWHZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-11(2)5-9(6-16-7-11)12-4-3-10-13-8-14-15-10/h8-9,12H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine?
5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine has a molecular weight of 240.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thian-3-amine is sourced from PubChem (CID 79958653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).