1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine

C19H33N5S — CID 111299413

IUPAC1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCC(C)N1CCN(C)CC1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C19H33N5S/c1-16(24-12-10-22(3)11-13-24)14-21-19(20-2)23(4)15-17-6-8-18(25-5)9-7-17/h6-9,16H,10-15H2,1-5H3,(H,20,21)
InChIKeyUOAWLZGYTCSWHM-UHFFFAOYSA-N
MW363.57 g/mol
LogP2.05
Rot. Bonds6

About 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine

1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 111299413) has the molecular formula C19H33N5S and a molecular weight of 363.57 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID111299413
Molecular FormulaC19H33N5S
Molecular Weight363.57 g/mol
Exact Mass363.25
IUPAC Name1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCC(C)N1CCN(C)CC1)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C19H33N5S/c1-16(24-12-10-22(3)11-13-24)14-21-19(20-2)23(4)15-17-6-8-18(25-5)9-7-17/h6-9,16H,10-15H2,1-5H3,(H,20,21)
InChIKeyUOAWLZGYTCSWHM-UHFFFAOYSA-N
XLogP2.05
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.57
LogP ≤ 52.05
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

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293311
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294150
3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298857
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111286219
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111306394
3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299897
1-[(4-ethoxyphenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethylguanidine
CID 111275099
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424072
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293337
1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299216
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299247
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299246

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine (CID 111299413) is 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine is C/N=C(\NCC(C)N1CCN(C)CC1)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is UOAWLZGYTCSWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5S/c1-16(24-12-10-22(3)11-13-24)14-21-19(20-2)23(4)15-17-6-8-18(25-5)9-7-17/h6-9,16H,10-15H2,1-5H3,(H,20,21).
What are the key properties of 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine?
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 363.57 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 111299413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).