2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C13H23IN4S — CID 109421889

IUPAC2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C13H22N4S.HI/c1-4-14-13(15-7-11-5-6-11)17(3)8-12-9-18-10(2)16-12;/h9,11H,4-8H2,1-3H3,(H,14,15);1H
InChIKeyNRLCVVPITUTZBX-UHFFFAOYSA-N
MW394.33 g/mol
LogP2.88
Rot. Bonds5

About 2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109421889) has the molecular formula C13H23IN4S and a molecular weight of 394.33 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109421889
Molecular FormulaC13H23IN4S
Molecular Weight394.33 g/mol
Exact Mass394.07
IUPAC Name2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C13H22N4S.HI/c1-4-14-13(15-7-11-5-6-11)17(3)8-12-9-18-10(2)16-12;/h9,11H,4-8H2,1-3H3,(H,14,15);1H
InChIKeyNRLCVVPITUTZBX-UHFFFAOYSA-N
XLogP2.88
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109423181
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 109425336
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
2-cyclopentyl-N-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 109421271
2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425361
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424358
2-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424158
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109423057
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424871
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
3-ethyl-1-methyl-2-[2-(3-methylbutoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424241

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109421889) is 2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CC1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is NRLCVVPITUTZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S.HI/c1-4-14-13(15-7-11-5-6-11)17(3)8-12-9-18-10(2)16-12;/h9,11H,4-8H2,1-3H3,(H,14,15);1H.
What are the key properties of 2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 394.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109421889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).