3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C19H28IN5S — CID 109421567

IUPAC3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)N1CCc2ccccc21)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C19H27N5S.HI/c1-14(24-10-9-16-7-5-6-8-18(16)24)11-21-19(20-3)23(4)12-17-13-25-15(2)22-17;/h5-8,13-14H,9-12H2,1-4H3,(H,20,21);1H
InChIKeySIABVXCGCURTIW-UHFFFAOYSA-N
MW485.44 g/mol
LogP3.53
Rot. Bonds5

About 3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109421567) has the molecular formula C19H28IN5S and a molecular weight of 485.44 g/mol. Its IUPAC name is 3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109421567
Molecular FormulaC19H28IN5S
Molecular Weight485.44 g/mol
Exact Mass485.11
IUPAC Name3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)N1CCc2ccccc21)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C19H27N5S.HI/c1-14(24-10-9-16-7-5-6-8-18(16)24)11-21-19(20-3)23(4)12-17-13-25-15(2)22-17;/h5-8,13-14H,9-12H2,1-4H3,(H,20,21);1H
InChIKeySIABVXCGCURTIW-UHFFFAOYSA-N
XLogP3.53
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424072
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421072
3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422869
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109422097
1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423981
3-[2-(2-chlorophenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421494
3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423465
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
1,2-dimethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420865
1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423450
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109420881
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109423460

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109421567) is 3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC(C)N1CCc2ccccc21)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is SIABVXCGCURTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S.HI/c1-14(24-10-9-16-7-5-6-8-18(16)24)11-21-19(20-3)23(4)12-17-13-25-15(2)22-17;/h5-8,13-14H,9-12H2,1-4H3,(H,20,21);1H.
What are the key properties of 3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 485.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109421567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).