1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine

C16H32N6S — CID 111964597

IUPAC1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1csc(N(C)C)n1
InChIInChI=1S/C16H32N6S/c1-12(2)22(13(3)4)9-8-18-15(17-5)19-10-14-11-23-16(20-14)21(6)7/h11-13H,8-10H2,1-7H3,(H2,17,18,19)
InChIKeyLIFGXMISQOONGR-UHFFFAOYSA-N
MW340.54 g/mol
LogP1.99
Rot. Bonds8

About 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine

1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine (PubChem CID 111964597) has the molecular formula C16H32N6S and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
PubChem CID111964597
Molecular FormulaC16H32N6S
Molecular Weight340.54 g/mol
Exact Mass340.24
IUPAC Name1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C(C)C)NCc1csc(N(C)C)n1
InChIInChI=1S/C16H32N6S/c1-12(2)22(13(3)4)9-8-18-15(17-5)19-10-14-11-23-16(20-14)21(6)7/h11-13H,8-10H2,1-7H3,(H2,17,18,19)
InChIKeyLIFGXMISQOONGR-UHFFFAOYSA-N
XLogP1.99
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 51.99
H-Bond Donors ≤ 52
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-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111964323
1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111964240
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111964940
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111246933
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111248533
1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine
CID 111964187
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111964356
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109404730
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111964368
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide
CID 111964900
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404735
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247026

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine (CID 111964597) is 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine is C/N=C(\NCCN(C(C)C)C(C)C)NCc1csc(N(C)C)n1.
What is the InChIKey of 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
The InChIKey is LIFGXMISQOONGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6S/c1-12(2)22(13(3)4)9-8-18-15(17-5)19-10-14-11-23-16(20-14)21(6)7/h11-13H,8-10H2,1-7H3,(H2,17,18,19).
What are the key properties of 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine?
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine has a molecular weight of 340.54 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111964597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).