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

C17H21N5OS — CID 111354676

IUPAC1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCNc1nc2ccccc2s1)NCCc1ccco1
InChIInChI=1S/C17H21N5OS/c1-18-16(19-9-8-13-5-4-12-23-13)20-10-11-21-17-22-14-6-2-3-7-15(14)24-17/h2-7,12H,8-11H2,1H3,(H,21,22)(H2,18,19,20)
InChIKeyMTIFFACZPQWUSH-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.71
Rot. Bonds7

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

1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (PubChem CID 111354676) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
PubChem CID111354676
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCNc1nc2ccccc2s1)NCCc1ccco1
InChIInChI=1S/C17H21N5OS/c1-18-16(19-9-8-13-5-4-12-23-13)20-10-11-21-17-22-14-6-2-3-7-15(14)24-17/h2-7,12H,8-11H2,1H3,(H,21,22)(H2,18,19,20)
InChIKeyMTIFFACZPQWUSH-UHFFFAOYSA-N
XLogP2.71
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.71
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
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111355461
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611310
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-(3-ethoxypropyl)-2-methylguanidine
CID 111222033
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-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234587
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
CID 110050931
1-(3-anilinopropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353768
1-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 110051998
1-(furan-2-ylmethyl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 110934395
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111356221

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (CID 111354676) is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is C/N=C(/NCCNc1nc2ccccc2s1)NCCc1ccco1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The InChIKey is MTIFFACZPQWUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-18-16(19-9-8-13-5-4-12-23-13)20-10-11-21-17-22-14-6-2-3-7-15(14)24-17/h2-7,12H,8-11H2,1H3,(H,21,22)(H2,18,19,20).
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine has a molecular weight of 343.46 g/mol, XLogP of 2.71, 7 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-[2-(furan-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111354676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).