2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide

C15H22IN5S — CID 110988299

IUPAC2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCNc1nc2ccccc2s1)NC1CC1.I
InChIInChI=1S/C15H21N5S.HI/c1-2-16-14(19-11-7-8-11)17-9-10-18-15-20-12-5-3-4-6-13(12)21-15;/h3-6,11H,2,7-10H2,1H3,(H,18,20)(H2,16,17,19);1H
InChIKeyKMVSTGWGIWRMCS-UHFFFAOYSA-N
MW431.35 g/mol
LogP3.04
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide

2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide (PubChem CID 110988299) has the molecular formula C15H22IN5S and a molecular weight of 431.35 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
PubChem CID110988299
Molecular FormulaC15H22IN5S
Molecular Weight431.35 g/mol
Exact Mass431.06
IUPAC Name2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCNc1nc2ccccc2s1)NC1CC1.I
InChIInChI=1S/C15H21N5S.HI/c1-2-16-14(19-11-7-8-11)17-9-10-18-15-20-12-5-3-4-6-13(12)21-15;/h3-6,11H,2,7-10H2,1H3,(H,18,20)(H2,16,17,19);1H
InChIKeyKMVSTGWGIWRMCS-UHFFFAOYSA-N
XLogP3.04
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.04
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922173
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916068
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150865
1-cyclopropyl-3-ethyl-2-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 110988159
1-cyclopentyl-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 110991938
1-cyclopropyl-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 110989018
2-(3,3-diphenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190741
1-cyclopropyl-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 110988442
1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111189328
1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylethyl)guanidine
CID 110989049
1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 110987969

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide (CID 110988299) is 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide is CCN/C(=N\CCNc1nc2ccccc2s1)NC1CC1.I.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
The InChIKey is KMVSTGWGIWRMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S.HI/c1-2-16-14(19-11-7-8-11)17-9-10-18-15-20-12-5-3-4-6-13(12)21-15;/h3-6,11H,2,7-10H2,1H3,(H,18,20)(H2,16,17,19);1H.
What are the key properties of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide?
2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide has a molecular weight of 431.35 g/mol, XLogP of 3.04, 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-cyclopropyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110988299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).