[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium

C11H16F3N3O3PS+ — CID 173428596

IUPAC[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium
SMILESC=CCNC(NCC=C)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N3O3PS/c1-3-5-15-11(21-22,16-6-4-2)17(7-8(18)19)9(20)10(12,13)14/h3-4,15-16H,1-2,5-7H2,(H,18,19)/p+1
InChIKeyXHMGEXKYYBRRMX-UHFFFAOYSA-O
MW358.30 g/mol
LogP0.76
Rot. Bonds10

About [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium

[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium (PubChem CID 173428596) has the molecular formula C11H16F3N3O3PS+ and a molecular weight of 358.30 g/mol. Its IUPAC name is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium
PubChem CID173428596
Molecular FormulaC11H16F3N3O3PS+
Molecular Weight358.30 g/mol
Exact Mass358.06
IUPAC Name[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium
SMILESC=CCNC(NCC=C)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3N3O3PS/c1-3-5-15-11(21-22,16-6-4-2)17(7-8(18)19)9(20)10(12,13)14/h3-4,15-16H,1-2,5-7H2,(H,18,19)/p+1
InChIKeyXHMGEXKYYBRRMX-UHFFFAOYSA-O
XLogP0.76
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[Bis(prop-2-enylamino)phosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 20476563
2-[[Bis[bis(prop-2-enyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 53797493
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(ethylamino)methyl]-sulfanylidenephosphanium
CID 173410131
[Bis[bis(prop-2-enyl)amino]-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
CID 173410293
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propan-2-ylamino)methyl]-sulfanylidenephosphanium
CID 173410296
[Bis(butylamino)-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]methyl]-sulfanylidenephosphanium
CID 173428463
[[Carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(propylamino)methyl]-sulfanylidenephosphanium
CID 173428722
2-[[Bis(prop-2-enylamino)-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 53724562
2-[[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257874
2-[Prop-2-enylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258448
2-[Prop-2-enyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79277444
2-[Prop-2-enyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
CID 79286083

Frequently Asked Questions

What is the IUPAC name of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium?
The IUPAC name of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium (CID 173428596) is [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium.
What is the SMILES notation for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium?
The canonical SMILES for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium is C=CCNC(NCC=C)([PH+]=S)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium?
The InChIKey is XHMGEXKYYBRRMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15F3N3O3PS/c1-3-5-15-11(21-22,16-6-4-2)17(7-8(18)19)9(20)10(12,13)14/h3-4,15-16H,1-2,5-7H2,(H,18,19)/p+1.
What are the key properties of [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium?
[[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium has a molecular weight of 358.30 g/mol, XLogP of 0.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[carboxymethyl-(2,2,2-trifluoroacetyl)amino]-bis(prop-2-enylamino)methyl]-sulfanylidenephosphanium is sourced from PubChem (CID 173428596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).