1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide

C13H24IN3S — CID 111126408

IUPAC1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NC(C)C.I
InChIInChI=1S/C13H23N3S.HI/c1-5-11-7-8-12(17-11)9-15-13(14-6-2)16-10(3)4;/h7-8,10H,5-6,9H2,1-4H3,(H2,14,15,16);1H
InChIKeyVKYARCRRPDULIT-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.39
Rot. Bonds5

About 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111126408) has the molecular formula C13H24IN3S and a molecular weight of 381.33 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111126408
Molecular FormulaC13H24IN3S
Molecular Weight381.33 g/mol
Exact Mass381.07
IUPAC Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NC(C)C.I
InChIInChI=1S/C13H23N3S.HI/c1-5-11-7-8-12(17-11)9-15-13(14-6-2)16-10(3)4;/h7-8,10H,5-6,9H2,1-4H3,(H2,14,15,16);1H
InChIKeyVKYARCRRPDULIT-UHFFFAOYSA-N
XLogP3.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
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

1-[2-(diethylamino)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957911
2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110945243
N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111956547
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111956768
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124392
1-amino-2-[(5-ethylthiophen-2-yl)methyl]-3-(2-methylpropyl)guanidine
CID 106013210
1-ethyl-2-(furan-2-ylmethyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126807
methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111956995
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111957474
1-ethyl-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111967239

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide (CID 111126408) is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(CC)s1)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is VKYARCRRPDULIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S.HI/c1-5-11-7-8-12(17-11)9-15-13(14-6-2)16-10(3)4;/h7-8,10H,5-6,9H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 381.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111126408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).