1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C17H25IN4S2 — CID 111987252

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)s1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C17H24N4S2.HI/c1-12(22-15-8-6-5-7-9-15)10-19-17(18-4)20-11-16-21-13(2)14(3)23-16;/h5-9,12H,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyUVEMEJUTMNSSAY-UHFFFAOYSA-N
MW476.45 g/mol
LogP4.22
Rot. Bonds6

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111987252) has the molecular formula C17H25IN4S2 and a molecular weight of 476.45 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111987252
Molecular FormulaC17H25IN4S2
Molecular Weight476.45 g/mol
Exact Mass476.06
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)s1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C17H24N4S2.HI/c1-12(22-15-8-6-5-7-9-15)10-19-17(18-4)20-11-16-21-13(2)14(3)23-16;/h5-9,12H,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyUVEMEJUTMNSSAY-UHFFFAOYSA-N
XLogP4.22
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111772900
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111775689
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111775690
2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111676611
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(5-phenylfuran-2-yl)methyl]guanidine;hydroiodide
CID 119158156
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111773793
1-[2-(4-bromophenyl)sulfanylpropyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111555136
2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111676956
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676827

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111987252) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)s1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is UVEMEJUTMNSSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S2.HI/c1-12(22-15-8-6-5-7-9-15)10-19-17(18-4)20-11-16-21-13(2)14(3)23-16;/h5-9,12H,10-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111987252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).