2-methyl-N-pent-1-yn-3-ylthian-3-amine

C11H19NS — CID 106224949

IUPAC2-methyl-N-pent-1-yn-3-ylthian-3-amine
SMILESC#CC(CC)NC1CCCSC1C
InChIInChI=1S/C11H19NS/c1-4-10(5-2)12-11-7-6-8-13-9(11)3/h1,9-12H,5-8H2,2-3H3
InChIKeyWXBYXPKRLZQQEU-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.27
Rot. Bonds3

About 2-methyl-N-pent-1-yn-3-ylthian-3-amine

2-methyl-N-pent-1-yn-3-ylthian-3-amine (PubChem CID 106224949) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 2-methyl-N-pent-1-yn-3-ylthian-3-amine.

Molecular Properties

Compound Name2-methyl-N-pent-1-yn-3-ylthian-3-amine
PubChem CID106224949
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name2-methyl-N-pent-1-yn-3-ylthian-3-amine
SMILESC#CC(CC)NC1CCCSC1C
InChIInChI=1S/C11H19NS/c1-4-10(5-2)12-11-7-6-8-13-9(11)3/h1,9-12H,5-8H2,2-3H3
InChIKeyWXBYXPKRLZQQEU-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-pent-1-yn-3-ylthian-3-amine?
The IUPAC name of 2-methyl-N-pent-1-yn-3-ylthian-3-amine (CID 106224949) is 2-methyl-N-pent-1-yn-3-ylthian-3-amine.
What is the SMILES notation for 2-methyl-N-pent-1-yn-3-ylthian-3-amine?
The canonical SMILES for 2-methyl-N-pent-1-yn-3-ylthian-3-amine is C#CC(CC)NC1CCCSC1C.
What is the InChIKey of 2-methyl-N-pent-1-yn-3-ylthian-3-amine?
The InChIKey is WXBYXPKRLZQQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-4-10(5-2)12-11-7-6-8-13-9(11)3/h1,9-12H,5-8H2,2-3H3.
What are the key properties of 2-methyl-N-pent-1-yn-3-ylthian-3-amine?
2-methyl-N-pent-1-yn-3-ylthian-3-amine has a molecular weight of 197.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-pent-1-yn-3-ylthian-3-amine is sourced from PubChem (CID 106224949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).