N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C13H22IN5S2 — CID 111089545

IUPACN'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC=CCSCC/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C13H21N5S2.HI/c1-2-9-19-10-3-15-12(14)17-5-7-18(8-6-17)13-16-4-11-20-13;/h2,4,11H,1,3,5-10H2,(H2,14,15);1H
InChIKeyXAOCUDDSZAVKHB-UHFFFAOYSA-N
MW439.39 g/mol
LogP2.12
Rot. Bonds6

About N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111089545) has the molecular formula C13H22IN5S2 and a molecular weight of 439.39 g/mol. Its IUPAC name is N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111089545
Molecular FormulaC13H22IN5S2
Molecular Weight439.39 g/mol
Exact Mass439.04
IUPAC NameN'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC=CCSCC/N=C(\N)N1CCN(c2nccs2)CC1.I
InChIInChI=1S/C13H21N5S2.HI/c1-2-9-19-10-3-15-12(14)17-5-7-18(8-6-17)13-16-4-11-20-13;/h2,4,11H,1,3,5-10H2,(H2,14,15);1H
InChIKeyXAOCUDDSZAVKHB-UHFFFAOYSA-N
XLogP2.12
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111089545) is N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is C=CCSCC/N=C(\N)N1CCN(c2nccs2)CC1.I.
What is the InChIKey of N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XAOCUDDSZAVKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S2.HI/c1-2-9-19-10-3-15-12(14)17-5-7-18(8-6-17)13-16-4-11-20-13;/h2,4,11H,1,3,5-10H2,(H2,14,15);1H.
What are the key properties of N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-prop-2-enylsulfanylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111089545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).