1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

C16H31N5S — CID 111247047

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1scnc1C)NCCN(C(C)C)C(C)C
InChIInChI=1S/C16H31N5S/c1-7-17-16(19-10-15-14(6)20-11-22-15)18-8-9-21(12(2)3)13(4)5/h11-13H,7-10H2,1-6H3,(H2,17,18,19)
InChIKeyNUKWTOAXBSLWHZ-UHFFFAOYSA-N
MW325.53 g/mol
LogP2.63
Rot. Bonds8

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111247047) has the molecular formula C16H31N5S and a molecular weight of 325.53 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111247047
Molecular FormulaC16H31N5S
Molecular Weight325.53 g/mol
Exact Mass325.23
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1scnc1C)NCCN(C(C)C)C(C)C
InChIInChI=1S/C16H31N5S/c1-7-17-16(19-10-15-14(6)20-11-22-15)18-8-9-21(12(2)3)13(4)5/h11-13H,7-10H2,1-6H3,(H2,17,18,19)
InChIKeyNUKWTOAXBSLWHZ-UHFFFAOYSA-N
XLogP2.63
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 52.63
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-(2-ethoxyethyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111896055
1-ethyl-3-(2-methoxyethyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110942091
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111628755
1-ethyl-3-(3-methoxypropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976103
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111402146
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111649431
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198604
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111406475
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111609022
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111611442
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212326
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111609021

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111247047) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1scnc1C)NCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is NUKWTOAXBSLWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5S/c1-7-17-16(19-10-15-14(6)20-11-22-15)18-8-9-21(12(2)3)13(4)5/h11-13H,7-10H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 325.53 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111247047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).