2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine

C15H19N5S — CID 136922173

IUPAC2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCNc1nc2ccccc2s1)NCC
InChIInChI=1S/C15H19N5S/c1-3-9-17-14(16-4-2)18-10-11-19-15-20-12-7-5-6-8-13(12)21-15/h1,5-8H,4,9-11H2,2H3,(H,19,20)(H2,16,17,18)
InChIKeyUHZXXVOYUFFXKY-UHFFFAOYSA-N
MW301.42 g/mol
LogP1.90
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine

2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 136922173) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID136922173
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCNc1nc2ccccc2s1)NCC
InChIInChI=1S/C15H19N5S/c1-3-9-17-14(16-4-2)18-10-11-19-15-20-12-7-5-6-8-13(12)21-15/h1,5-8H,4,9-11H2,2H3,(H,19,20)(H2,16,17,18)
InChIKeyUHZXXVOYUFFXKY-UHFFFAOYSA-N
XLogP1.90
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988299
1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine
CID 136922113
1,3-diethyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 110926423
1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921710
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150865
2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111067549
tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885500
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103721021
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 47446323
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222033
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-prop-2-ynylguanidine
CID 136921987

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine (CID 136922173) is 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/CCNc1nc2ccccc2s1)NCC.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is UHZXXVOYUFFXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-3-9-17-14(16-4-2)18-10-11-19-15-20-12-7-5-6-8-13(12)21-15/h1,5-8H,4,9-11H2,2H3,(H,19,20)(H2,16,17,18).
What are the key properties of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 301.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 136922173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).