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

C16H30N6S — CID 109424072

IUPAC1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC(C)N1CCN(C)CC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H30N6S/c1-13(22-8-6-20(4)7-9-22)10-18-16(17-3)21(5)11-15-12-23-14(2)19-15/h12-13H,6-11H2,1-5H3,(H,17,18)
InChIKeyOMVVWYHGVKHCMI-UHFFFAOYSA-N
MW338.53 g/mol
LogP1.09
Rot. Bonds5

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

1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109424072) has the molecular formula C16H30N6S and a molecular weight of 338.53 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109424072
Molecular FormulaC16H30N6S
Molecular Weight338.53 g/mol
Exact Mass338.23
IUPAC Name1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC(C)N1CCN(C)CC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H30N6S/c1-13(22-8-6-20(4)7-9-22)10-18-16(17-3)21(5)11-15-12-23-14(2)19-15/h12-13H,6-11H2,1-5H3,(H,17,18)
InChIKeyOMVVWYHGVKHCMI-UHFFFAOYSA-N
XLogP1.09
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 51.09
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'}

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Related Compounds

1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423981
3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421567
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109422097
1,2-dimethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420865
3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423465
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293311
3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422869
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111306394
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109425058
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294150
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109424072) is 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCC(C)N1CCN(C)CC1)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is OMVVWYHGVKHCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6S/c1-13(22-8-6-20(4)7-9-22)10-18-16(17-3)21(5)11-15-12-23-14(2)19-15/h12-13H,6-11H2,1-5H3,(H,17,18).
What are the key properties of 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 338.53 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109424072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).