(E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine

C9H16N2S — CID 134268173

IUPAC(E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine
SMILESC#C/C(N)=C\C(NCCC)SC
InChIInChI=1S/C9H16N2S/c1-4-6-11-9(12-3)7-8(10)5-2/h2,7,9,11H,4,6,10H2,1,3H3/b8-7+
InChIKeyKBGZPOQPMOZJGR-BQYQJAHWSA-N
MW184.31 g/mol
LogP1.15
Rot. Bonds5

About (E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine

(E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine (PubChem CID 134268173) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is (E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine.

Molecular Properties

Compound Name(E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine
PubChem CID134268173
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name(E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine
SMILESC#C/C(N)=C\C(NCCC)SC
InChIInChI=1S/C9H16N2S/c1-4-6-11-9(12-3)7-8(10)5-2/h2,7,9,11H,4,6,10H2,1,3H3/b8-7+
InChIKeyKBGZPOQPMOZJGR-BQYQJAHWSA-N
XLogP1.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine?
The IUPAC name of (E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine (CID 134268173) is (E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine.
What is the SMILES notation for (E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine?
The canonical SMILES for (E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine is C#C/C(N)=C\C(NCCC)SC.
What is the InChIKey of (E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine?
The InChIKey is KBGZPOQPMOZJGR-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16N2S/c1-4-6-11-9(12-3)7-8(10)5-2/h2,7,9,11H,4,6,10H2,1,3H3/b8-7+.
What are the key properties of (E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine?
(E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine has a molecular weight of 184.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine is sourced from PubChem (CID 134268173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).