1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine

C18H26N4S2 — CID 111514406

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCCCSc2ccccc2)s1
InChIInChI=1S/C18H26N4S2/c1-3-15-14-22-17(24-15)10-12-21-18(19-2)20-11-7-13-23-16-8-5-4-6-9-16/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyCQVVZTLNCNPDLY-UHFFFAOYSA-N
MW362.57 g/mol
LogP3.60
Rot. Bonds9

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

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine (PubChem CID 111514406) has the molecular formula C18H26N4S2 and a molecular weight of 362.57 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
PubChem CID111514406
Molecular FormulaC18H26N4S2
Molecular Weight362.57 g/mol
Exact Mass362.16
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
SMILESCCc1cnc(CCN/C(=N\C)NCCCSc2ccccc2)s1
InChIInChI=1S/C18H26N4S2/c1-3-15-14-22-17(24-15)10-12-21-18(19-2)20-11-7-13-23-16-8-5-4-6-9-16/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyCQVVZTLNCNPDLY-UHFFFAOYSA-N
XLogP3.60
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-naphthalen-1-ylethyl)guanidine
CID 111532979
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111532456
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111531583
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531039
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532980
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111516386
N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111531754
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111533283
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531549
N-benzyl-N-ethyl-2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111532754
1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531287

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine (CID 111514406) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine is CCc1cnc(CCN/C(=N\C)NCCCSc2ccccc2)s1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine?
The InChIKey is CQVVZTLNCNPDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S2/c1-3-15-14-22-17(24-15)10-12-21-18(19-2)20-11-7-13-23-16-8-5-4-6-9-16/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine has a molecular weight of 362.57 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111514406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).