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

C18H31IN4S — CID 110958814

IUPAC1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc2c(s1)CCCC2)NC1CCCCC1.I
InChIInChI=1S/C18H30N4S.HI/c1-19-18(21-14-8-3-2-4-9-14)20-13-7-12-17-22-15-10-5-6-11-16(15)23-17;/h14H,2-13H2,1H3,(H2,19,20,21);1H
InChIKeyWSCCRDJQXVPDJH-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.07
Rot. Bonds5

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

1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 110958814) has the molecular formula C18H31IN4S and a molecular weight of 462.45 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID110958814
Molecular FormulaC18H31IN4S
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc2c(s1)CCCC2)NC1CCCCC1.I
InChIInChI=1S/C18H30N4S.HI/c1-19-18(21-14-8-3-2-4-9-14)20-13-7-12-17-22-15-10-5-6-11-16(15)23-17;/h14H,2-13H2,1H3,(H2,19,20,21);1H
InChIKeyWSCCRDJQXVPDJH-UHFFFAOYSA-N
XLogP4.07
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.07
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-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111919632
1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110935358
2-methyl-1-(2-methylcyclopropyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111962779
2-methyl-1-(3-methylbutyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110978924
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111392703
1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 110976011
2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111134918
1-(3-butoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111240577
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958214
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111360514
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259910
N',4-dimethyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111211891

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (CID 110958814) is 1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc2c(s1)CCCC2)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is WSCCRDJQXVPDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S.HI/c1-19-18(21-14-8-3-2-4-9-14)20-13-7-12-17-22-15-10-5-6-11-16(15)23-17;/h14H,2-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 462.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110958814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).