1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide

C12H28IN3OS — CID 109467972

IUPAC1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCSCC(C)C.I
InChIInChI=1S/C12H27N3OS.HI/c1-10(2)9-17-7-5-6-14-12(13)15-11(3)8-16-4;/h10-11H,5-9H2,1-4H3,(H3,13,14,15);1H
InChIKeyLNLWZRDDCQTXFZ-UHFFFAOYSA-N
MW389.35 g/mol
LogP2.32
Rot. Bonds9

About 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide (PubChem CID 109467972) has the molecular formula C12H28IN3OS and a molecular weight of 389.35 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
PubChem CID109467972
Molecular FormulaC12H28IN3OS
Molecular Weight389.35 g/mol
Exact Mass389.10
IUPAC Name1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCSCC(C)C.I
InChIInChI=1S/C12H27N3OS.HI/c1-10(2)9-17-7-5-6-14-12(13)15-11(3)8-16-4;/h10-11H,5-9H2,1-4H3,(H3,13,14,15);1H
InChIKeyLNLWZRDDCQTXFZ-UHFFFAOYSA-N
XLogP2.32
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(1-methoxybutan-2-yl)-5-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65034895
N-(1-ethoxypropan-2-yl)-5-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65036124
N-(1-methoxypropan-2-yl)-5-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65036657
(4S)-N-(1-methoxypropan-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79246366
(4S)-N-(1-ethoxypropan-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79247122
N-(1-methoxypropan-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107857625
N-(1-ethoxypropan-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107857862
1-(2-Methoxyethyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
CID 109467687
1-(2-Methoxyethyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine
CID 109467688
1-(1-Methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine
CID 109467973
1-(3-Ethoxypropyl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide
CID 109467974
1-[2-(Cyclopropylmethoxy)ethyl]-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109649148

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide (CID 109467972) is 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/CCCSCC(C)C.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
The InChIKey is LNLWZRDDCQTXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3OS.HI/c1-10(2)9-17-7-5-6-14-12(13)15-11(3)8-16-4;/h10-11H,5-9H2,1-4H3,(H3,13,14,15);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide has a molecular weight of 389.35 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109467972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).