1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C11H24IN3S — CID 111626099

IUPAC1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCC1CC1.I
InChIInChI=1S/C11H23N3S.HI/c1-12-11(14-9-10-5-6-10)13-7-3-4-8-15-2;/h10H,3-9H2,1-2H3,(H2,12,13,14);1H
InChIKeyUWVHEVYKGIRYLH-UHFFFAOYSA-N
MW357.31 g/mol
LogP2.32
Rot. Bonds7

About 1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111626099) has the molecular formula C11H24IN3S and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111626099
Molecular FormulaC11H24IN3S
Molecular Weight357.31 g/mol
Exact Mass357.07
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCC1CC1.I
InChIInChI=1S/C11H23N3S.HI/c1-12-11(14-9-10-5-6-10)13-7-3-4-8-15-2;/h10H,3-9H2,1-2H3,(H2,12,13,14);1H
InChIKeyUWVHEVYKGIRYLH-UHFFFAOYSA-N
XLogP2.32
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.32
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

1-(3-cyclopentylpropyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626175
tert-butyl 4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111629314
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111786797
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111627763
1-(2-methoxyethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626781
2-methyl-1-(4-methylsulfanylbutyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111627922
1-(cyclopropylmethyl)-3-[7-(dimethylamino)heptyl]-2-methylguanidine;hydroiodide
CID 111869695
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628280
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
2-methyl-1-(4-methylsulfanylbutyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111629043
1-(2-cyclopropylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111604908
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629054

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111626099) is 1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is UWVHEVYKGIRYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S.HI/c1-12-11(14-9-10-5-6-10)13-7-3-4-8-15-2;/h10H,3-9H2,1-2H3,(H2,12,13,14);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 357.31 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111626099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).