1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine

C16H25N5OS — CID 111222033

IUPAC1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCNc1nc2ccccc2s1
InChIInChI=1S/C16H25N5OS/c1-3-22-12-6-9-18-15(17-2)19-10-11-20-16-21-13-7-4-5-8-14(13)23-16/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,20,21)(H2,17,18,19)
InChIKeyKCZGGBZVYVFUJU-UHFFFAOYSA-N
MW335.48 g/mol
LogP2.30
Rot. Bonds9

About 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine

1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine (PubChem CID 111222033) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
PubChem CID111222033
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCNc1nc2ccccc2s1
InChIInChI=1S/C16H25N5OS/c1-3-22-12-6-9-18-15(17-2)19-10-11-20-16-21-13-7-4-5-8-14(13)23-16/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,20,21)(H2,17,18,19)
InChIKeyKCZGGBZVYVFUJU-UHFFFAOYSA-N
XLogP2.30
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150865
tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885500
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234587
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611310
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182703
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354676
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945358
(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
CID 94809192
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894224
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131
1-(3-ethoxypropyl)-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111968573
5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine
CID 31259585

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine (CID 111222033) is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine is CCOCCCN/C(=N\C)NCCNc1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The InChIKey is KCZGGBZVYVFUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS/c1-3-22-12-6-9-18-15(17-2)19-10-11-20-16-21-13-7-4-5-8-14(13)23-16/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,20,21)(H2,17,18,19).
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine?
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine has a molecular weight of 335.48 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111222033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).