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

C12H27N3OS — CID 109467973

IUPAC1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine
SMILESCOCC(C)N/C(N)=N/CCCSCC(C)C
InChIInChI=1S/C12H27N3OS/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)
InChIKeyWCQCEHYADLDKLP-UHFFFAOYSA-N
MW261.43 g/mol
LogP1.70
Rot. Bonds9

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

1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine (PubChem CID 109467973) has the molecular formula C12H27N3OS and a molecular weight of 261.43 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine
PubChem CID109467973
Molecular FormulaC12H27N3OS
Molecular Weight261.43 g/mol
Exact Mass261.19
IUPAC Name1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine
SMILESCOCC(C)N/C(N)=N/CCCSCC(C)C
InChIInChI=1S/C12H27N3OS/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)
InChIKeyWCQCEHYADLDKLP-UHFFFAOYSA-N
XLogP1.70
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 51.70
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'}

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Related Compounds

N-(1-methoxypropan-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 43148945
N-(1-methoxypropan-2-yl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 43439704
4-ethyl-N-(1-methoxypropan-2-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 43439708
N-(1-methoxybutan-2-yl)-5-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65034895
N-(2-methoxyethyl)-5-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65035923
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
N-(1-methoxy-3-methylbutan-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65048457
N-(1-methoxy-3-methylbutan-2-yl)-5-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 65048505
4-ethyl-N-(1-methoxy-3-methylbutan-2-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 65048555
N-(1-methoxy-3-methylbutan-2-yl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 65048606
(4S)-N-(1-methoxypropan-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79246366

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine (CID 109467973) is 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine is COCC(C)N/C(N)=N/CCCSCC(C)C.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine?
The InChIKey is WCQCEHYADLDKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3OS/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).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine?
1-(1-methoxypropan-2-yl)-2-[3-(2-methylpropylsulfanyl)propyl]guanidine has a molecular weight of 261.43 g/mol, XLogP of 1.70, 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 is sourced from PubChem (CID 109467973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).