2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine

C18H19ClN4OS — CID 111037834

IUPAC2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C18H19ClN4OS/c1-24-15-9-8-12(11-13(15)19)22-18(20)21-10-4-7-17-23-14-5-2-3-6-16(14)25-17/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H3,20,21,22)
InChIKeyWXEUQBLPIZGHHC-UHFFFAOYSA-N
MW374.90 g/mol
LogP4.32
Rot. Bonds6

About 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine

2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine (PubChem CID 111037834) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
PubChem CID111037834
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C18H19ClN4OS/c1-24-15-9-8-12(11-13(15)19)22-18(20)21-10-4-7-17-23-14-5-2-3-6-16(14)25-17/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H3,20,21,22)
InChIKeyWXEUQBLPIZGHHC-UHFFFAOYSA-N
XLogP4.32
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 54.32
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
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111064333
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079572
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-[2-(5-iodothiophen-2-yl)ethyl]guanidine
CID 111098751
1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080317
1-(3-chloro-4-methoxyphenyl)-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 111069516
1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046562

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine (CID 111037834) is 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCCc2nc3ccccc3s2)cc1Cl.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
The InChIKey is WXEUQBLPIZGHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-24-15-9-8-12(11-13(15)19)22-18(20)21-10-4-7-17-23-14-5-2-3-6-16(14)25-17/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H3,20,21,22).
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine?
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine has a molecular weight of 374.90 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine is sourced from PubChem (CID 111037834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).