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

C7H13N2PS2 — CID 89445844

IUPAC4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine
SMILESC#CC1CSP(=S)(N(C)C)N1C
InChIInChI=1S/C7H13N2PS2/c1-5-7-6-12-10(11,8(2)3)9(7)4/h1,7H,6H2,2-4H3
InChIKeyBBOCANCJTDWDLR-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.45
Rot. Bonds1

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

4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine (PubChem CID 89445844) has the molecular formula C7H13N2PS2 and a molecular weight of 220.30 g/mol. Its IUPAC name is 4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine.

Molecular Properties

Compound Name4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine
PubChem CID89445844
Molecular FormulaC7H13N2PS2
Molecular Weight220.30 g/mol
Exact Mass220.03
IUPAC Name4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine
SMILESC#CC1CSP(=S)(N(C)C)N1C
InChIInChI=1S/C7H13N2PS2/c1-5-7-6-12-10(11,8(2)3)9(7)4/h1,7H,6H2,2-4H3
InChIKeyBBOCANCJTDWDLR-UHFFFAOYSA-N
XLogP1.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine
CID 88889601
4-Ethynyl-1,3-dimethyl-2-methylsulfanyl-2-sulfanylidene-1,3,2lambda5-diazaphospholidine
CID 88890131
4-ethynyl-N,N,3-trimethyl-2-oxo-1,3,2lambda5-thiazaphospholidin-2-amine
CID 88890132
5-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2lambda5-thiazaphospholidin-2-amine
CID 88890146
3-Ethynyl-2-methyl-1,1-bis(sulfanylidene)-1,2-thiazolidine
CID 89445779
4,5-Diethynyl-2,3-dimethyl-2-sulfanylidene-1,3,2lambda5-thiazaphospholidine
CID 89446541
4,5-diethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2lambda5-thiazaphospholidin-2-amine
CID 89446663

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine?
The IUPAC name of 4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine (CID 89445844) is 4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine.
What is the SMILES notation for 4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine?
The canonical SMILES for 4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine is C#CC1CSP(=S)(N(C)C)N1C.
What is the InChIKey of 4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine?
The InChIKey is BBOCANCJTDWDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2PS2/c1-5-7-6-12-10(11,8(2)3)9(7)4/h1,7H,6H2,2-4H3.
What are the key properties of 4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine?
4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine has a molecular weight of 220.30 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N,N,3-trimethyl-2-sulfanylidene-1,3,2λ5-thiazaphospholidin-2-amine is sourced from PubChem (CID 89445844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).