1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine

C12H19N3S — CID 120602771

IUPAC1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine
SMILESCc1cscc1C/N=C(\N)NCC1CCC1
InChIInChI=1S/C12H19N3S/c1-9-7-16-8-11(9)6-15-12(13)14-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3,(H3,13,14,15)
InChIKeyUYHRFSOVYHDSCS-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.26
Rot. Bonds4

About 1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine

1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine (PubChem CID 120602771) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine
PubChem CID120602771
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine
SMILESCc1cscc1C/N=C(\N)NCC1CCC1
InChIInChI=1S/C12H19N3S/c1-9-7-16-8-11(9)6-15-12(13)14-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3,(H3,13,14,15)
InChIKeyUYHRFSOVYHDSCS-UHFFFAOYSA-N
XLogP2.26
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.26
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

1-(cyclobutylmethyl)-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054224
1-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111817439
1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide
CID 120602779
1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799829
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111804623
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
1-(cyclobutylmethyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050659
1-(cyclobutylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine
CID 119120511
1-(cyclobutylmethyl)-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine
CID 111084029
1-(cyclobutylmethyl)-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111071676
1-(cyclobutylmethyl)-2-[2-methyl-2-(2-methylphenyl)propyl]guanidine;hydroiodide
CID 111087991
1-(cyclobutylmethyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110918899

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine (CID 120602771) is 1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine is Cc1cscc1C/N=C(\N)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine?
The InChIKey is UYHRFSOVYHDSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9-7-16-8-11(9)6-15-12(13)14-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3,(H3,13,14,15).
What are the key properties of 1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine?
1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine has a molecular weight of 237.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine is sourced from PubChem (CID 120602771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).