N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide

C16H24N6OS — CID 143864526

IUPACN-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
SMILESCC/N=C(\NS(=O)c1ccc(N)cc1)N1CC2(C=N1)CCNCC2
InChIInChI=1S/C16H24N6OS/c1-2-19-15(21-24(23)14-5-3-13(17)4-6-14)22-12-16(11-20-22)7-9-18-10-8-16/h3-6,11,18H,2,7-10,12,17H2,1H3,(H,19,21)
InChIKeyGCKILNIQMULTRB-UHFFFAOYSA-N
MW348.48 g/mol
LogP0.93
Rot. Bonds3

About N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide

N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide (PubChem CID 143864526) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide.

Molecular Properties

Compound NameN-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
PubChem CID143864526
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC NameN-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
SMILESCC/N=C(\NS(=O)c1ccc(N)cc1)N1CC2(C=N1)CCNCC2
InChIInChI=1S/C16H24N6OS/c1-2-19-15(21-24(23)14-5-3-13(17)4-6-14)22-12-16(11-20-22)7-9-18-10-8-16/h3-6,11,18H,2,7-10,12,17H2,1H3,(H,19,21)
InChIKeyGCKILNIQMULTRB-UHFFFAOYSA-N
XLogP0.93
TPSA95.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
The IUPAC name of N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide (CID 143864526) is N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide.
What is the SMILES notation for N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
The canonical SMILES for N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide is CC/N=C(\NS(=O)c1ccc(N)cc1)N1CC2(C=N1)CCNCC2.
What is the InChIKey of N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
The InChIKey is GCKILNIQMULTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-2-19-15(21-24(23)14-5-3-13(17)4-6-14)22-12-16(11-20-22)7-9-18-10-8-16/h3-6,11,18H,2,7-10,12,17H2,1H3,(H,19,21).
What are the key properties of N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide?
N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide has a molecular weight of 348.48 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)sulfinyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide is sourced from PubChem (CID 143864526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).