N-but-3-ynyl-4,4-dimethylthian-3-amine

C11H19NS — CID 79948373

IUPACN-but-3-ynyl-4,4-dimethylthian-3-amine
SMILESC#CCCNC1CSCCC1(C)C
InChIInChI=1S/C11H19NS/c1-4-5-7-12-10-9-13-8-6-11(10,2)3/h1,10,12H,5-9H2,2-3H3
InChIKeyPAWCLBVASQNVOM-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.13
Rot. Bonds3

About N-but-3-ynyl-4,4-dimethylthian-3-amine

N-but-3-ynyl-4,4-dimethylthian-3-amine (PubChem CID 79948373) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is N-but-3-ynyl-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-but-3-ynyl-4,4-dimethylthian-3-amine
PubChem CID79948373
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC NameN-but-3-ynyl-4,4-dimethylthian-3-amine
SMILESC#CCCNC1CSCCC1(C)C
InChIInChI=1S/C11H19NS/c1-4-5-7-12-10-9-13-8-6-11(10,2)3/h1,10,12H,5-9H2,2-3H3
InChIKeyPAWCLBVASQNVOM-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-4,4-dimethylthian-3-amine?
The IUPAC name of N-but-3-ynyl-4,4-dimethylthian-3-amine (CID 79948373) is N-but-3-ynyl-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-but-3-ynyl-4,4-dimethylthian-3-amine?
The canonical SMILES for N-but-3-ynyl-4,4-dimethylthian-3-amine is C#CCCNC1CSCCC1(C)C.
What is the InChIKey of N-but-3-ynyl-4,4-dimethylthian-3-amine?
The InChIKey is PAWCLBVASQNVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-4-5-7-12-10-9-13-8-6-11(10,2)3/h1,10,12H,5-9H2,2-3H3.
What are the key properties of N-but-3-ynyl-4,4-dimethylthian-3-amine?
N-but-3-ynyl-4,4-dimethylthian-3-amine has a molecular weight of 197.35 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79948373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).