4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine

C7H14N3PS — CID 89441885

IUPAC4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine
SMILESC#CC1CN(C)P(=S)(NC)N1C
InChIInChI=1S/C7H14N3PS/c1-5-7-6-9(3)11(12,8-2)10(7)4/h1,7H,6H2,2-4H3,(H,8,12)
InChIKeyVVIDSUDQGRXYJC-UHFFFAOYSA-N
MW203.25 g/mol
LogP0.31
Rot. Bonds1

About 4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine

4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine (PubChem CID 89441885) has the molecular formula C7H14N3PS and a molecular weight of 203.25 g/mol. Its IUPAC name is 4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine.

Molecular Properties

Compound Name4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine
PubChem CID89441885
Molecular FormulaC7H14N3PS
Molecular Weight203.25 g/mol
Exact Mass203.06
IUPAC Name4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine
SMILESC#CC1CN(C)P(=S)(NC)N1C
InChIInChI=1S/C7H14N3PS/c1-5-7-6-9(3)11(12,8-2)10(7)4/h1,7H,6H2,2-4H3,(H,8,12)
InChIKeyVVIDSUDQGRXYJC-UHFFFAOYSA-N
XLogP0.31
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine?
The IUPAC name of 4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine (CID 89441885) is 4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine.
What is the SMILES notation for 4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine?
The canonical SMILES for 4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine is C#CC1CN(C)P(=S)(NC)N1C.
What is the InChIKey of 4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine?
The InChIKey is VVIDSUDQGRXYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N3PS/c1-5-7-6-9(3)11(12,8-2)10(7)4/h1,7H,6H2,2-4H3,(H,8,12).
What are the key properties of 4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine?
4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine has a molecular weight of 203.25 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N,1,3-trimethyl-2-sulfanylidene-1,3,2λ5-diazaphospholidin-2-amine is sourced from PubChem (CID 89441885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).