3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide

C22H30IN5S — CID 111984108

IUPAC3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)N(C)Cc1nc2c(s1)CCCC2.I
InChIInChI=1S/C22H29N5S.HI/c1-23-22(27(2)15-21-26-19-11-5-6-12-20(19)28-21)24-13-7-8-16-14-25-18-10-4-3-9-17(16)18;/h3-4,9-10,14,25H,5-8,11-13,15H2,1-2H3,(H,23,24);1H
InChIKeyQMRDLTZHRAPMTO-UHFFFAOYSA-N
MW523.49 g/mol
LogP4.76
Rot. Bonds6

About 3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide

3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111984108) has the molecular formula C22H30IN5S and a molecular weight of 523.49 g/mol. Its IUPAC name is 3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide
PubChem CID111984108
Molecular FormulaC22H30IN5S
Molecular Weight523.49 g/mol
Exact Mass523.13
IUPAC Name3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)N(C)Cc1nc2c(s1)CCCC2.I
InChIInChI=1S/C22H29N5S.HI/c1-23-22(27(2)15-21-26-19-11-5-6-12-20(19)28-21)24-13-7-8-16-14-25-18-10-4-3-9-17(16)18;/h3-4,9-10,14,25H,5-8,11-13,15H2,1-2H3,(H,23,24);1H
InChIKeyQMRDLTZHRAPMTO-UHFFFAOYSA-N
XLogP4.76
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.76
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'}

Analyze 3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(diethylsulfamoyl)ethyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 111989619
1,2-dimethyl-3-[(1-methylcyclopropyl)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 119161868
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111983601
2-[3-[[[N,N'-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991136
1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119153736
N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
CID 119110663
3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 119153744
3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496534
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111360514
2-[3-[[[N,N'-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111991137
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethylguanidine
CID 111296353
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110997034

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide (CID 111984108) is 3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCc1c[nH]c2ccccc12)N(C)Cc1nc2c(s1)CCCC2.I.
What is the InChIKey of 3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is QMRDLTZHRAPMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5S.HI/c1-23-22(27(2)15-21-26-19-11-5-6-12-20(19)28-21)24-13-7-8-16-14-25-18-10-4-3-9-17(16)18;/h3-4,9-10,14,25H,5-8,11-13,15H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide?
3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 523.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111984108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).