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

C14H22N6S — CID 111530917

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1cnnc1)NCc1sccc1C
InChIInChI=1S/C14H22N6S/c1-12-5-8-21-13(12)9-17-14(15-2)16-6-3-4-7-20-10-18-19-11-20/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H2,15,16,17)
InChIKeyPJVRCUWJVHOFHE-UHFFFAOYSA-N
MW306.44 g/mol
LogP1.79
Rot. Bonds7

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

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (PubChem CID 111530917) has the molecular formula C14H22N6S and a molecular weight of 306.44 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
PubChem CID111530917
Molecular FormulaC14H22N6S
Molecular Weight306.44 g/mol
Exact Mass306.16
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1cnnc1)NCc1sccc1C
InChIInChI=1S/C14H22N6S/c1-12-5-8-21-13(12)9-17-14(15-2)16-6-3-4-7-20-10-18-19-11-20/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H2,15,16,17)
InChIKeyPJVRCUWJVHOFHE-UHFFFAOYSA-N
XLogP1.79
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 51.79
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'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512976
methyl 6-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111892368
methyl 7-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111892594
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111893748
1-(5-methoxypentyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893144
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530980
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417124
1-[(3-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530956
2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512202
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893103
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111230589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine (CID 111530917) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is C/N=C(\NCCCCn1cnnc1)NCc1sccc1C.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
The InChIKey is PJVRCUWJVHOFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S/c1-12-5-8-21-13(12)9-17-14(15-2)16-6-3-4-7-20-10-18-19-11-20/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine has a molecular weight of 306.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine is sourced from PubChem (CID 111530917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).