1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C14H27IN4S — CID 111898538

IUPAC1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)s1)NCC(C)(C)N(C)C.I
InChIInChI=1S/C14H26N4S.HI/c1-11-7-8-12(19-11)9-16-13(15-4)17-10-14(2,3)18(5)6;/h7-8H,9-10H2,1-6H3,(H2,15,16,17);1H
InChIKeyAUGOHAOJCQXSOY-UHFFFAOYSA-N
MW410.37 g/mol
LogP2.68
Rot. Bonds5

About 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111898538) has the molecular formula C14H27IN4S and a molecular weight of 410.37 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111898538
Molecular FormulaC14H27IN4S
Molecular Weight410.37 g/mol
Exact Mass410.10
IUPAC Name1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)s1)NCC(C)(C)N(C)C.I
InChIInChI=1S/C14H26N4S.HI/c1-11-7-8-12(19-11)9-16-13(15-4)17-10-14(2,3)18(5)6;/h7-8H,9-10H2,1-6H3,(H2,15,16,17);1H
InChIKeyAUGOHAOJCQXSOY-UHFFFAOYSA-N
XLogP2.68
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111956817
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111609272
1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110967349
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522662
N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 119133035
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522663
2,2-dimethyl-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111899090
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893338
1-(2-cyclopropylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111604539
N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111384902
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111710809
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897700

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111898538) is 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C)s1)NCC(C)(C)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is AUGOHAOJCQXSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S.HI/c1-11-7-8-12(19-11)9-16-13(15-4)17-10-14(2,3)18(5)6;/h7-8H,9-10H2,1-6H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 410.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).