2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

C20H35N5S — CID 111610498

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)NCC(C)(C)SC
InChIInChI=1S/C20H35N5S/c1-20(2,26-5)16-23-19(21-3)22-14-17-6-8-18(9-7-17)15-25-12-10-24(4)11-13-25/h6-9H,10-16H2,1-5H3,(H2,21,22,23)
InChIKeyDVEWVEXHISRCGR-UHFFFAOYSA-N
MW377.60 g/mol
LogP2.24
Rot. Bonds7

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111610498) has the molecular formula C20H35N5S and a molecular weight of 377.60 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111610498
Molecular FormulaC20H35N5S
Molecular Weight377.60 g/mol
Exact Mass377.26
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)NCC(C)(C)SC
InChIInChI=1S/C20H35N5S/c1-20(2,26-5)16-23-19(21-3)22-14-17-6-8-18(9-7-17)15-25-12-10-24(4)11-13-25/h6-9H,10-16H2,1-5H3,(H2,21,22,23)
InChIKeyDVEWVEXHISRCGR-UHFFFAOYSA-N
XLogP2.24
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 52.24
H-Bond Donors ≤ 52
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

1-tert-butyl-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 110967396
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420161
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111131824
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111977591
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111610500
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111636350
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111593912
1-hexyl-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111161716
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111265584
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111201541
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111611926
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111605624

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (CID 111610498) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)NCC(C)(C)SC.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is DVEWVEXHISRCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S/c1-20(2,26-5)16-23-19(21-3)22-14-17-6-8-18(9-7-17)15-25-12-10-24(4)11-13-25/h6-9H,10-16H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 377.60 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111610498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).