1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide

C18H24IN5S3 — CID 109423421

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(-c2csc(C)n2)s1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H23N5S3.HI/c1-12-21-14(10-24-12)9-23(4)18(19-3)20-8-7-15-5-6-17(26-15)16-11-25-13(2)22-16;/h5-6,10-11H,7-9H2,1-4H3,(H,19,20);1H
InChIKeyKMVPSLZILLVWHB-UHFFFAOYSA-N
MW533.53 g/mol
LogP4.81
Rot. Bonds6

About 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 109423421) has the molecular formula C18H24IN5S3 and a molecular weight of 533.53 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
PubChem CID109423421
Molecular FormulaC18H24IN5S3
Molecular Weight533.53 g/mol
Exact Mass533.02
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(-c2csc(C)n2)s1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H23N5S3.HI/c1-12-21-14(10-24-12)9-23(4)18(19-3)20-8-7-15-5-6-17(26-15)16-11-25-13(2)22-16;/h5-6,10-11H,7-9H2,1-4H3,(H,19,20);1H
InChIKeyKMVPSLZILLVWHB-UHFFFAOYSA-N
XLogP4.81
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422858
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 109421689
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420853
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109422383
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889
1-tert-butyl-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine
CID 110966972
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421506
3-[2-(2-chlorophenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420852
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
3-[4-(diethylamino)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422331
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide (CID 109423421) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(-c2csc(C)n2)s1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is KMVPSLZILLVWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S3.HI/c1-12-21-14(10-24-12)9-23(4)18(19-3)20-8-7-15-5-6-17(26-15)16-11-25-13(2)22-16;/h5-6,10-11H,7-9H2,1-4H3,(H,19,20);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 533.53 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109423421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).