1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide

C11H18IN3S — CID 120602779

IUPAC1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1cscc1C.I
InChIInChI=1S/C11H17N3S.HI/c1-8(2)4-13-11(12)14-5-10-7-15-6-9(10)3;/h6-7H,1,4-5H2,2-3H3,(H3,12,13,14);1H
InChIKeyIVOGESFSZGIWIS-UHFFFAOYSA-N
MW351.26 g/mol
LogP2.65
Rot. Bonds4

About 1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide

1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide (PubChem CID 120602779) has the molecular formula C11H18IN3S and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide
PubChem CID120602779
Molecular FormulaC11H18IN3S
Molecular Weight351.26 g/mol
Exact Mass351.03
IUPAC Name1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1cscc1C.I
InChIInChI=1S/C11H17N3S.HI/c1-8(2)4-13-11(12)14-5-10-7-15-6-9(10)3;/h6-7H,1,4-5H2,2-3H3,(H3,12,13,14);1H
InChIKeyIVOGESFSZGIWIS-UHFFFAOYSA-N
XLogP2.65
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.65
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide (CID 120602779) is 1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1cscc1C.I.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is IVOGESFSZGIWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S.HI/c1-8(2)4-13-11(12)14-5-10-7-15-6-9(10)3;/h6-7H,1,4-5H2,2-3H3,(H3,12,13,14);1H.
What are the key properties of 1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide?
1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 351.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-[(4-methylthiophen-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120602779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).