N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide

C21H31F3N4OS — CID 111517302

IUPACN'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H31F3N4OS/c1-25-19(26-16-20(30-2)6-12-29-13-7-20)28-10-8-27(9-11-28)15-17-4-3-5-18(14-17)21(22,23)24/h3-5,14H,6-13,15-16H2,1-2H3,(H,25,26)
InChIKeyHPJRIBAXYRADQB-UHFFFAOYSA-N
MW444.57 g/mol
LogP3.31
Rot. Bonds5

About N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide

N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111517302) has the molecular formula C21H31F3N4OS and a molecular weight of 444.57 g/mol. Its IUPAC name is N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111517302
Molecular FormulaC21H31F3N4OS
Molecular Weight444.57 g/mol
Exact Mass444.22
IUPAC NameN'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H31F3N4OS/c1-25-19(26-16-20(30-2)6-12-29-13-7-20)28-10-8-27(9-11-28)15-17-4-3-5-18(14-17)21(22,23)24/h3-5,14H,6-13,15-16H2,1-2H3,(H,25,26)
InChIKeyHPJRIBAXYRADQB-UHFFFAOYSA-N
XLogP3.31
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-4-[[3-(trifluoromethyl)phenyl]methyl]-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111984739
4-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516988
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513815
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512720
4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111514485
4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 119139339
4-benzyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959505
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
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111520942
N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376263

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 111517302) is N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide is C/N=C(\NCC1(SC)CCOCC1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is HPJRIBAXYRADQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4OS/c1-25-19(26-16-20(30-2)6-12-29-13-7-20)28-10-8-27(9-11-28)15-17-4-3-5-18(14-17)21(22,23)24/h3-5,14H,6-13,15-16H2,1-2H3,(H,25,26).
What are the key properties of N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide?
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 444.57 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111517302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).