2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C15H23IN4S — CID 111037815

IUPAC2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCCc1nc2ccccc2s1)N(C)C.I
InChIInChI=1S/C15H22N4S.HI/c1-18(2)15(19(3)4)16-11-7-10-14-17-12-8-5-6-9-13(12)20-14;/h5-6,8-9H,7,10-11H2,1-4H3;1H
InChIKeyGQEWADVNZVMSEM-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.33
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111037815) has the molecular formula C15H23IN4S and a molecular weight of 418.35 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111037815
Molecular FormulaC15H23IN4S
Molecular Weight418.35 g/mol
Exact Mass418.07
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCCc1nc2ccccc2s1)N(C)C.I
InChIInChI=1S/C15H22N4S.HI/c1-18(2)15(19(3)4)16-11-7-10-14-17-12-8-5-6-9-13(12)20-14;/h5-6,8-9H,7,10-11H2,1-4H3;1H
InChIKeyGQEWADVNZVMSEM-UHFFFAOYSA-N
XLogP3.33
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111037783
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
2-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009913
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1,1,3,3-tetramethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111097891
O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate
CID 88700050
2-(2-azidoethyl)-1,3-benzothiazole
CID 150858826

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111037815) is 2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CN(C)C(=NCCCc1nc2ccccc2s1)N(C)C.I.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is GQEWADVNZVMSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S.HI/c1-18(2)15(19(3)4)16-11-7-10-14-17-12-8-5-6-9-13(12)20-14;/h5-6,8-9H,7,10-11H2,1-4H3;1H.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 418.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111037815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).