[C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium

C22H28N3OS+ — CID 144541586

IUPAC[C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium
SMILES[H]/N=C(/N=C(\[SH2+])Oc1cc(C)c(CCN2CC2C)cc1C)c1ccc(C)cc1
InChIInChI=1S/C22H27N3OS/c1-14-5-7-18(8-6-14)21(23)24-22(27)26-20-12-15(2)19(11-16(20)3)9-10-25-13-17(25)4/h5-8,11-12,17H,9-10,13H2,1-4H3,(H2,23,24,27)/p+1
InChIKeyAATAKXJRHYRCGR-UHFFFAOYSA-O
MW382.55 g/mol
LogP3.63
Rot. Bonds5

About [C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium

[C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium (PubChem CID 144541586) has the molecular formula C22H28N3OS+ and a molecular weight of 382.55 g/mol. Its IUPAC name is [C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium.

Molecular Properties

Compound Name[C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium
PubChem CID144541586
Molecular FormulaC22H28N3OS+
Molecular Weight382.55 g/mol
Exact Mass382.19
IUPAC Name[C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium
SMILES[H]/N=C(/N=C(\[SH2+])Oc1cc(C)c(CCN2CC2C)cc1C)c1ccc(C)cc1
InChIInChI=1S/C22H27N3OS/c1-14-5-7-18(8-6-14)21(23)24-22(27)26-20-12-15(2)19(11-16(20)3)9-10-25-13-17(25)4/h5-8,11-12,17H,9-10,13H2,1-4H3,(H2,23,24,27)/p+1
InChIKeyAATAKXJRHYRCGR-UHFFFAOYSA-O
XLogP3.63
TPSA48.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium?
The IUPAC name of [C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium (CID 144541586) is [C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium.
What is the SMILES notation for [C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium?
The canonical SMILES for [C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium is [H]/N=C(/N=C(\[SH2+])Oc1cc(C)c(CCN2CC2C)cc1C)c1ccc(C)cc1.
What is the InChIKey of [C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium?
The InChIKey is AATAKXJRHYRCGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3OS/c1-14-5-7-18(8-6-14)21(23)24-22(27)26-20-12-15(2)19(11-16(20)3)9-10-25-13-17(25)4/h5-8,11-12,17H,9-10,13H2,1-4H3,(H2,23,24,27)/p+1.
What are the key properties of [C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium?
[C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium has a molecular weight of 382.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium is sourced from PubChem (CID 144541586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).