1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

C15H27IN4S — CID 111098988

IUPAC1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCCc1nc2c(s1)CCCC2.I
InChIInChI=1S/C15H26N4S.HI/c1-15(2,3)19-14(16)17-10-6-9-13-18-11-7-4-5-8-12(11)20-13;/h4-10H2,1-3H3,(H3,16,17,19);1H
InChIKeyUYNSKIZUFLAQLQ-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.28
Rot. Bonds4

About 1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111098988) has the molecular formula C15H27IN4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID111098988
Molecular FormulaC15H27IN4S
Molecular Weight422.38 g/mol
Exact Mass422.10
IUPAC Name1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCCc1nc2c(s1)CCCC2.I
InChIInChI=1S/C15H26N4S.HI/c1-15(2,3)19-14(16)17-10-6-9-13-18-11-7-4-5-8-12(11)20-13;/h4-10H2,1-3H3,(H3,16,17,19);1H
InChIKeyUYNSKIZUFLAQLQ-UHFFFAOYSA-N
XLogP3.28
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
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

1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111098989
1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111098993
1-(3-chloro-4-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111099028
1-(3-methoxyphenyl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111098971
1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111158627
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride
CID 47000761
2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 4223788
4-ethoxy-N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111960910
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
CID 83390528
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111019307
2-methyl-1-(3-methylbutyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110978924
1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
CID 119117825

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (CID 111098988) is 1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CCCc1nc2c(s1)CCCC2.I.
What is the InChIKey of 1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is UYNSKIZUFLAQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S.HI/c1-15(2,3)19-14(16)17-10-6-9-13-18-11-7-4-5-8-12(11)20-13;/h4-10H2,1-3H3,(H3,16,17,19);1H.
What are the key properties of 1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 422.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111098988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).