1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide

C13H25IN4S — CID 111511692

IUPAC1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCC(C)C.I
InChIInChI=1S/C13H24N4S.HI/c1-5-11-8-15-12(18-11)9-17-13(14-6-2)16-7-10(3)4;/h8,10H,5-7,9H2,1-4H3,(H2,14,16,17);1H
InChIKeyLIDQTXAAFBXWTL-UHFFFAOYSA-N
MW396.34 g/mol
LogP3.03
Rot. Bonds6

About 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111511692) has the molecular formula C13H25IN4S and a molecular weight of 396.34 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111511692
Molecular FormulaC13H25IN4S
Molecular Weight396.34 g/mol
Exact Mass396.08
IUPAC Name1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCC(C)C.I
InChIInChI=1S/C13H24N4S.HI/c1-5-11-8-15-12(18-11)9-17-13(14-6-2)16-7-10(3)4;/h8,10H,5-7,9H2,1-4H3,(H2,14,16,17);1H
InChIKeyLIDQTXAAFBXWTL-UHFFFAOYSA-N
XLogP3.03
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.03
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-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111535273
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-hexylguanidine;hydroiodide
CID 111511211
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535111
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111534645
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985408
1-cyclopropyl-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495600
1-cyclopentyl-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495840
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491944
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide
CID 111535103
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512812
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509826
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515814

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide (CID 111511692) is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)NCC(C)C.I.
What is the InChIKey of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is LIDQTXAAFBXWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S.HI/c1-5-11-8-15-12(18-11)9-17-13(14-6-2)16-7-10(3)4;/h8,10H,5-7,9H2,1-4H3,(H2,14,16,17);1H.
What are the key properties of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 396.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111511692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).