1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

C17H35IN6S — CID 111158230

IUPAC1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCCc1nnc(SC)n1CC(C)C.I
InChIInChI=1S/C17H34N6S.HI/c1-7-8-12-22(5)16(18-4)19-11-9-10-15-20-21-17(24-6)23(15)13-14(2)3;/h14H,7-13H2,1-6H3,(H,18,19);1H
InChIKeyLBMMLFHMPXKMLQ-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.51
Rot. Bonds10

About 1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (PubChem CID 111158230) has the molecular formula C17H35IN6S and a molecular weight of 482.48 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
PubChem CID111158230
Molecular FormulaC17H35IN6S
Molecular Weight482.48 g/mol
Exact Mass482.17
IUPAC Name1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCCc1nnc(SC)n1CC(C)C.I
InChIInChI=1S/C17H34N6S.HI/c1-7-8-12-22(5)16(18-4)19-11-9-10-15-20-21-17(24-6)23(15)13-14(2)3;/h14H,7-13H2,1-6H3,(H,18,19);1H
InChIKeyLBMMLFHMPXKMLQ-UHFFFAOYSA-N
XLogP3.51
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
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

1-benzyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 110951787
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-pentylguanidine
CID 111128445
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111307336
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343784
1-(2-ethylbutyl)-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111891388
2-methyl-1-(4-methylpentyl)-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111943451
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629373
1-(2-ethylbutyl)-2-methyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine
CID 111891389
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-prop-2-enylguanidine
CID 110982761
2-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474991
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
CID 111971581
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (CID 111158230) is 1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is CCCCN(C)/C(=N\C)NCCCc1nnc(SC)n1CC(C)C.I.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
The InChIKey is LBMMLFHMPXKMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6S.HI/c1-7-8-12-22(5)16(18-4)19-11-9-10-15-20-21-17(24-6)23(15)13-14(2)3;/h14H,7-13H2,1-6H3,(H,18,19);1H.
What are the key properties of 1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?
1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide has a molecular weight of 482.48 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111158230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).