4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide

C13H20N4S — CID 3043170

IUPAC4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C13H20N4S/c1-18-12-4-2-11(3-5-12)10-16-6-8-17(9-7-16)13(14)15/h2-5H,6-10H2,1H3,(H3,14,15)
InChIKeyPPCZICJKNAKOMI-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.42
Rot. Bonds3

About 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide

4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 3043170) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide
PubChem CID3043170
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(Cc2ccc(SC)cc2)CC1
InChIInChI=1S/C13H20N4S/c1-18-12-4-2-11(3-5-12)10-16-6-8-17(9-7-16)13(14)15/h2-5H,6-10H2,1H3,(H3,14,15)
InChIKeyPPCZICJKNAKOMI-UHFFFAOYSA-N
XLogP1.42
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide (CID 3043170) is 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(Cc2ccc(SC)cc2)CC1.
What is the InChIKey of 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is PPCZICJKNAKOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-18-12-4-2-11(3-5-12)10-16-6-8-17(9-7-16)13(14)15/h2-5H,6-10H2,1H3,(H3,14,15).
What are the key properties of 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide?
4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 264.40 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 3043170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).