1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C16H27IN6S — CID 111893058

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCc1sccc1C.I
InChIInChI=1S/C16H26N6S.HI/c1-5-6-8-17-16(18-10-14-12(2)7-9-23-14)19-11-15-21-20-13(3)22(15)4;/h7,9H,5-6,8,10-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyOLGRCGCBTKOCIY-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.15
Rot. Bonds7

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111893058) has the molecular formula C16H27IN6S and a molecular weight of 462.41 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111893058
Molecular FormulaC16H27IN6S
Molecular Weight462.41 g/mol
Exact Mass462.11
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCc1sccc1C.I
InChIInChI=1S/C16H26N6S.HI/c1-5-6-8-17-16(18-10-14-12(2)7-9-23-14)19-11-15-21-20-13(3)22(15)4;/h7,9H,5-6,8,10-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyOLGRCGCBTKOCIY-UHFFFAOYSA-N
XLogP3.15
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894130
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014634
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-hexyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111860538
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861019
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111311530
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900312
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110974708
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589557
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(7-methyloctyl)guanidine
CID 111204896

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111893058) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)NCc1sccc1C.I.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is OLGRCGCBTKOCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6S.HI/c1-5-6-8-17-16(18-10-14-12(2)7-9-23-14)19-11-15-21-20-13(3)22(15)4;/h7,9H,5-6,8,10-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 462.41 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111893058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).