1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C13H22IN3S — CID 111079356

IUPAC1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1ccc(SC)cc1.I
InChIInChI=1S/C13H21N3S.HI/c1-4-16(5-2)13(14)15-10-11-6-8-12(17-3)9-7-11;/h6-9H,4-5,10H2,1-3H3,(H2,14,15);1H
InChIKeyCXWIUJBZALFVJD-UHFFFAOYSA-N
MW379.31 g/mol
LogP3.18
Rot. Bonds5

About 1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111079356) has the molecular formula C13H22IN3S and a molecular weight of 379.31 g/mol. Its IUPAC name is 1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111079356
Molecular FormulaC13H22IN3S
Molecular Weight379.31 g/mol
Exact Mass379.06
IUPAC Name1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1ccc(SC)cc1.I
InChIInChI=1S/C13H21N3S.HI/c1-4-16(5-2)13(14)15-10-11-6-8-12(17-3)9-7-11;/h6-9H,4-5,10H2,1-3H3,(H2,14,15);1H
InChIKeyCXWIUJBZALFVJD-UHFFFAOYSA-N
XLogP3.18
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111022759
2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111045461
2-[(6-chloro-3-pyridinyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111041924
1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053387
1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111805403
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048573
1-[4-[[[amino(diethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067251
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070789
1,1-diethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079756
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine
CID 111100929
1,1-diethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808570
1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
CID 111811915

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111079356) is 1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1ccc(SC)cc1.I.
What is the InChIKey of 1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CXWIUJBZALFVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S.HI/c1-4-16(5-2)13(14)15-10-11-6-8-12(17-3)9-7-11;/h6-9H,4-5,10H2,1-3H3,(H2,14,15);1H.
What are the key properties of 1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 379.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111079356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).