2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C14H22IN3S — CID 111373074

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NC1CC1C.I
InChIInChI=1S/C14H21N3S.HI/c1-11-10-13(11)17-14(15-2)16-8-9-18-12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyVMDQFYGRVYQQNU-UHFFFAOYSA-N
MW391.32 g/mol
LogP2.97
Rot. Bonds5

About 2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111373074) has the molecular formula C14H22IN3S and a molecular weight of 391.32 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111373074
Molecular FormulaC14H22IN3S
Molecular Weight391.32 g/mol
Exact Mass391.06
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NC1CC1C.I
InChIInChI=1S/C14H21N3S.HI/c1-11-10-13(11)17-14(15-2)16-8-9-18-12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyVMDQFYGRVYQQNU-UHFFFAOYSA-N
XLogP2.97
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-(3-anilinopropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963344
2-methyl-1-[2-(N-methylanilino)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962486
1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110990963
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
2-methyl-1-(2-methylcyclopropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 111961612
2-methyl-1-(2-methylcyclopropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111963724
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767332
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373622
tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111786246

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111373074) is 2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSc1ccccc1)NC1CC1C.I.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is VMDQFYGRVYQQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S.HI/c1-11-10-13(11)17-14(15-2)16-8-9-18-12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 391.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111373074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).