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

C18H27IN4S — CID 110958214

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc2ccccc2s1)NC1CCCCC1.I
InChIInChI=1S/C18H26N4S.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;/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H2,19,20,21);1H
InChIKeyBNNCHBAMGTUCAE-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.34
Rot. Bonds5

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

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide (PubChem CID 110958214) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
PubChem CID110958214
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc2ccccc2s1)NC1CCCCC1.I
InChIInChI=1S/C18H26N4S.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;/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H2,19,20,21);1H
InChIKeyBNNCHBAMGTUCAE-UHFFFAOYSA-N
XLogP4.34
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.34
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-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110986531
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528394
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109436970
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
CID 110953669
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969611
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110981592
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407620
1-[3-(1H-benzimidazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958228
1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110958814
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897283
N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153089

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide (CID 110958214) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide is C/N=C(\NCCCc1nc2ccccc2s1)NC1CCCCC1.I.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
The InChIKey is BNNCHBAMGTUCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.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;/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110958214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).