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

C18H24N4OS — CID 111098971

IUPAC1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CCCc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C18H24N4OS/c1-23-14-7-4-6-13(12-14)21-18(19)20-11-5-10-17-22-15-8-2-3-9-16(15)24-17/h4,6-7,12H,2-3,5,8-11H2,1H3,(H3,19,20,21)
InChIKeyFKJJCYUUVLSXOG-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.39
Rot. Bonds6

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

1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (PubChem CID 111098971) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
PubChem CID111098971
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CCCc2nc3c(s2)CCCC3)c1
InChIInChI=1S/C18H24N4OS/c1-23-14-7-4-6-13(12-14)21-18(19)20-11-5-10-17-22-15-8-2-3-9-16(15)24-17/h4,6-7,12H,2-3,5,8-11H2,1H3,(H3,19,20,21)
InChIKeyFKJJCYUUVLSXOG-UHFFFAOYSA-N
XLogP3.39
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.39
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-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111099028
1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111098989
1-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975479
1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111098988
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine
CID 111818232
1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676436
1-(3-methoxyphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111023053
2-(5-cyclohexyloxypentyl)-1-(3-methoxyphenyl)guanidine
CID 111808524
1-(4-ethylphenyl)-2-[3-(3-methoxyphenyl)propyl]guanidine
CID 111099326
1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111098993

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (CID 111098971) is 1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is COc1cccc(N/C(N)=N/CCCc2nc3c(s2)CCCC3)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The InChIKey is FKJJCYUUVLSXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-23-14-7-4-6-13(12-14)21-18(19)20-11-5-10-17-22-15-8-2-3-9-16(15)24-17/h4,6-7,12H,2-3,5,8-11H2,1H3,(H3,19,20,21).
What are the key properties of 1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine has a molecular weight of 344.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111098971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).