2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C15H22IN5S — CID 111676611

IUPAC2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C15H21N5S.HI/c1-12(21-14-6-4-3-5-7-14)10-17-15(16-2)18-11-13-8-9-19-20-13;/h3-9,12H,10-11H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyVHHPODZNXZIOFU-UHFFFAOYSA-N
MW431.35 g/mol
LogP2.87
Rot. Bonds6

About 2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111676611) has the molecular formula C15H22IN5S and a molecular weight of 431.35 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111676611
Molecular FormulaC15H22IN5S
Molecular Weight431.35 g/mol
Exact Mass431.06
IUPAC Name2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)NCC(C)Sc1ccccc1.I
InChIInChI=1S/C15H21N5S.HI/c1-12(21-14-6-4-3-5-7-14)10-17-15(16-2)18-11-13-8-9-19-20-13;/h3-9,12H,10-11H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyVHHPODZNXZIOFU-UHFFFAOYSA-N
XLogP2.87
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-ethylbutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111891774
1-butyl-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111496077
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111011225
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111987252
2-methyl-1-[(2-nitrophenyl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677371
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111496099
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339
2-methyl-1-(2-phenylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111496127
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111948763
2-methyl-1-(2-phenylsulfanylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111496215
1-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111676611) is 2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccn[nH]1)NCC(C)Sc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is VHHPODZNXZIOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S.HI/c1-12(21-14-6-4-3-5-7-14)10-17-15(16-2)18-11-13-8-9-19-20-13;/h3-9,12H,10-11H2,1-2H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 431.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylsulfanylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111676611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).