1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine

C16H30N4OS — CID 111763969

IUPAC1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCc1sc(C)nc1C
InChIInChI=1S/C16H30N4OS/c1-5-6-11-21-12-7-9-18-16(17-4)19-10-8-15-13(2)20-14(3)22-15/h5-12H2,1-4H3,(H2,17,18,19)
InChIKeyTZYDHKPOVRNFNO-UHFFFAOYSA-N
MW326.51 g/mol
LogP2.67
Rot. Bonds10

About 1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine (PubChem CID 111763969) has the molecular formula C16H30N4OS and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine
PubChem CID111763969
Molecular FormulaC16H30N4OS
Molecular Weight326.51 g/mol
Exact Mass326.21
IUPAC Name1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCc1sc(C)nc1C
InChIInChI=1S/C16H30N4OS/c1-5-6-11-21-12-7-9-18-16(17-4)19-10-8-15-13(2)20-14(3)22-15/h5-12H2,1-4H3,(H2,17,18,19)
InChIKeyTZYDHKPOVRNFNO-UHFFFAOYSA-N
XLogP2.67
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 52.67
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-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111768785
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-pentylguanidine
CID 111760665
2-(3-butoxypropyl)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111763918
1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 111772592
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-pentylguanidine
CID 111772096
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111772639
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111774090
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762100
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-pentylguanidine
CID 111760617
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111767345
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
2-butoxy-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 64539322

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine (CID 111763969) is 1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCCc1sc(C)nc1C.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine?
The InChIKey is TZYDHKPOVRNFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS/c1-5-6-11-21-12-7-9-18-16(17-4)19-10-8-15-13(2)20-14(3)22-15/h5-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine has a molecular weight of 326.51 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111763969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).