1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

C16H24N4S2 — CID 111349464

IUPAC1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCc1nc(CCN/C(=N/C)NCCc2cccs2)sc1C
InChIInChI=1S/C16H24N4S2/c1-4-14-12(2)22-15(20-14)8-10-19-16(17-3)18-9-7-13-6-5-11-21-13/h5-6,11H,4,7-10H2,1-3H3,(H2,17,18,19)
InChIKeyNCWDAPKOCHOXLC-UHFFFAOYSA-N
MW336.53 g/mol
LogP3.03
Rot. Bonds7

About 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine

1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111349464) has the molecular formula C16H24N4S2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111349464
Molecular FormulaC16H24N4S2
Molecular Weight336.53 g/mol
Exact Mass336.14
IUPAC Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCc1nc(CCN/C(=N/C)NCCc2cccs2)sc1C
InChIInChI=1S/C16H24N4S2/c1-4-14-12(2)22-15(20-14)8-10-19-16(17-3)18-9-7-13-6-5-11-21-13/h5-6,11H,4,7-10H2,1-3H3,(H2,17,18,19)
InChIKeyNCWDAPKOCHOXLC-UHFFFAOYSA-N
XLogP3.03
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257866
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934223
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230707
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111357805
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395221
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474885
1-[(3-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111176524
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111174810
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233372
1-tert-butyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110965607
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182713
1-[(2-ethoxyphenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111881528

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111349464) is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is CCc1nc(CCN/C(=N/C)NCCc2cccs2)sc1C.
What is the InChIKey of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is NCWDAPKOCHOXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S2/c1-4-14-12(2)22-15(20-14)8-10-19-16(17-3)18-9-7-13-6-5-11-21-13/h5-6,11H,4,7-10H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine?
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 336.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111349464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).