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

C13H25IN4S — CID 110935338

IUPAC1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCNC(=NCCCCc1nc(C)cs1)NCC.I
InChIInChI=1S/C13H24N4S.HI/c1-4-14-13(15-5-2)16-9-7-6-8-12-17-11(3)10-18-12;/h10H,4-9H2,1-3H3,(H2,14,15,16);1H
InChIKeyRLQKDXWESXLSGV-UHFFFAOYSA-N
MW396.34 g/mol
LogP2.97
Rot. Bonds7

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

1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 110935338) has the molecular formula C13H25IN4S and a molecular weight of 396.34 g/mol. Its IUPAC name is 1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID110935338
Molecular FormulaC13H25IN4S
Molecular Weight396.34 g/mol
Exact Mass396.08
IUPAC Name1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCNC(=NCCCCc1nc(C)cs1)NCC.I
InChIInChI=1S/C13H24N4S.HI/c1-4-14-13(15-5-2)16-9-7-6-8-12-17-11(3)10-18-12;/h10H,4-9H2,1-3H3,(H2,14,15,16);1H
InChIKeyRLQKDXWESXLSGV-UHFFFAOYSA-N
XLogP2.97
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925897
1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111136423
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111248397
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111002195
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111362944
1-ethyl-3-(4-methylpentyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111943351
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111971826
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111356396
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111651513
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111401890
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111406102

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (CID 110935338) is 1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is CCNC(=NCCCCc1nc(C)cs1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is RLQKDXWESXLSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S.HI/c1-4-14-13(15-5-2)16-9-7-6-8-12-17-11(3)10-18-12;/h10H,4-9H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 396.34 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110935338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).