2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine

C12H19N3S — CID 130557169

IUPAC2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine
SMILESCSCC(C)N/C(N)=N/Cc1ccccc1
InChIInChI=1S/C12H19N3S/c1-10(9-16-2)15-12(13)14-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H3,13,14,15)
InChIKeyQUKNBSSOFWLKMF-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.84
Rot. Bonds5

About 2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine

2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine (PubChem CID 130557169) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine
PubChem CID130557169
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine
SMILESCSCC(C)N/C(N)=N/Cc1ccccc1
InChIInChI=1S/C12H19N3S/c1-10(9-16-2)15-12(13)14-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H3,13,14,15)
InChIKeyQUKNBSSOFWLKMF-UHFFFAOYSA-N
XLogP1.84
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-(4-methoxybutan-2-yl)guanidine
CID 130557096
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
2-benzyl-1-propan-2-yloxyguanidine
CID 130964833
2-benzyl-1-(1-thiophen-2-ylethyl)guanidine
CID 130158185
2-benzyl-1-[(1R)-1-thiophen-2-ylethyl]guanidine
CID 130567874
2-benzyl-1-[(1R)-1-cyclopentylethyl]guanidine
CID 130567942
1-(1-methoxypropan-2-yl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054295
2-benzyl-1-(1-cyclopropylpropyl)guanidine
CID 130671344
2-benzyl-1-phenylguanidine
CID 12910062
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
2-benzyl-1-(4-hydroxypentyl)guanidine
CID 130174661
N'-benzylpropanimidamide
CID 45122449

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine?
The IUPAC name of 2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine (CID 130557169) is 2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine.
What is the SMILES notation for 2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine?
The canonical SMILES for 2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine is CSCC(C)N/C(N)=N/Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine?
The InChIKey is QUKNBSSOFWLKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-10(9-16-2)15-12(13)14-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H3,13,14,15).
What are the key properties of 2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine?
2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine has a molecular weight of 237.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine is sourced from PubChem (CID 130557169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).