1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide

C14H30IN3OS — CID 111827946

IUPAC1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC1(SCC)CCOCC1.I
InChIInChI=1S/C14H29N3OS.HI/c1-4-6-9-16-13(15-3)17-12-14(19-5-2)7-10-18-11-8-14;/h4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyWTLGRLBLRVCGHL-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.87
Rot. Bonds7

About 1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide

1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111827946) has the molecular formula C14H30IN3OS and a molecular weight of 415.39 g/mol. Its IUPAC name is 1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111827946
Molecular FormulaC14H30IN3OS
Molecular Weight415.39 g/mol
Exact Mass415.12
IUPAC Name1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC1(SCC)CCOCC1.I
InChIInChI=1S/C14H29N3OS.HI/c1-4-6-9-16-13(15-3)17-12-14(19-5-2)7-10-18-11-8-14;/h4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyWTLGRLBLRVCGHL-UHFFFAOYSA-N
XLogP2.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine
CID 111510472
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine
CID 111831936
1-(3-butoxypropyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513175
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111829109
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111831091
1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829453
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109430142
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111690033
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111518865
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782721
1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111829387

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide (CID 111827946) is 1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCC1(SCC)CCOCC1.I.
What is the InChIKey of 1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WTLGRLBLRVCGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3OS.HI/c1-4-6-9-16-13(15-3)17-12-14(19-5-2)7-10-18-11-8-14;/h4-12H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 415.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111827946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).