1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

C16H28N4OS — CID 110976011

IUPAC1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESC/N=C(\NCCCOC)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C16H28N4OS/c1-17-16(19-11-6-12-21-2)18-10-5-9-15-20-13-7-3-4-8-14(13)22-15/h3-12H2,1-2H3,(H2,17,18,19)
InChIKeyAYRNTTLUKDFLQX-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.16
Rot. Bonds8

About 1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (PubChem CID 110976011) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
PubChem CID110976011
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESC/N=C(\NCCCOC)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C16H28N4OS/c1-17-16(19-11-6-12-21-2)18-10-5-9-15-20-13-7-3-4-8-14(13)22-15/h3-12H2,1-2H3,(H2,17,18,19)
InChIKeyAYRNTTLUKDFLQX-UHFFFAOYSA-N
XLogP2.16
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.16
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-(3-butoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111240577
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111392703
1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110935358
2-methyl-1-(3-methylbutyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110978924
2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111134918
N-(3-methoxypropyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388550
1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110958814
2-methyl-1-(2-methylcyclopropyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111962779
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259911
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111360514
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111613217
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259910

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (CID 110976011) is 1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is C/N=C(\NCCCOC)NCCCc1nc2c(s1)CCCC2.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The InChIKey is AYRNTTLUKDFLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-17-16(19-11-6-12-21-2)18-10-5-9-15-20-13-7-3-4-8-14(13)22-15/h3-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine has a molecular weight of 324.49 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 110976011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).