4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C18H30ClIN4OS2 — CID 111516988

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(Cc2ccc(Cl)s2)CC1.I
InChIInChI=1S/C18H29ClN4OS2.HI/c1-20-17(21-14-18(25-2)5-11-24-12-6-18)23-9-7-22(8-10-23)13-15-3-4-16(19)26-15;/h3-4H,5-14H2,1-2H3,(H,20,21);1H
InChIKeyWBCPLFDIGLYMNE-UHFFFAOYSA-N
MW544.96 g/mol
LogP3.62
Rot. Bonds5

About 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111516988) has the molecular formula C18H30ClIN4OS2 and a molecular weight of 544.96 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111516988
Molecular FormulaC18H30ClIN4OS2
Molecular Weight544.96 g/mol
Exact Mass544.06
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(Cc2ccc(Cl)s2)CC1.I
InChIInChI=1S/C18H29ClN4OS2.HI/c1-20-17(21-14-18(25-2)5-11-24-12-6-18)23-9-7-22(8-10-23)13-15-3-4-16(19)26-15;/h3-4H,5-14H2,1-2H3,(H,20,21);1H
InChIKeyWBCPLFDIGLYMNE-UHFFFAOYSA-N
XLogP3.62
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.96
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516096
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111517302
4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 119139339
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512720
N-[2-[[C-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111358853
4-hydroxy-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 119139694
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 111520845
4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111514485
4-[(5-chlorothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111358850
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 111520649
4-[(5-chlorothiophen-2-yl)methyl]-N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119139715
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111518197

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111516988) is 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(SC)CCOCC1)N1CCN(Cc2ccc(Cl)s2)CC1.I.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is WBCPLFDIGLYMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4OS2.HI/c1-20-17(21-14-18(25-2)5-11-24-12-6-18)23-9-7-22(8-10-23)13-15-3-4-16(19)26-15;/h3-4H,5-14H2,1-2H3,(H,20,21);1H.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 544.96 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111516988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).