2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C19H23IN4S2 — CID 111897612

IUPAC2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NCc1sc(-c2ccccc2)nc1C.I
InChIInChI=1S/C19H22N4S2.HI/c1-13-9-10-16(24-13)11-21-19(20-3)22-12-17-14(2)23-18(25-17)15-7-5-4-6-8-15;/h4-10H,11-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyLIVABFFOPAXQRF-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.97
Rot. Bonds5

About 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111897612) has the molecular formula C19H23IN4S2 and a molecular weight of 498.46 g/mol. Its IUPAC name is 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111897612
Molecular FormulaC19H23IN4S2
Molecular Weight498.46 g/mol
Exact Mass498.04
IUPAC Name2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NCc1sc(-c2ccccc2)nc1C.I
InChIInChI=1S/C19H22N4S2.HI/c1-13-9-10-16(24-13)11-21-19(20-3)22-12-17-14(2)23-18(25-17)15-7-5-4-6-8-15;/h4-10H,11-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyLIVABFFOPAXQRF-UHFFFAOYSA-N
XLogP4.97
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.97
H-Bond Donors ≤ 52
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

2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125158
1-tert-butyl-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110966691
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551771
2-methyl-1-(3-methylbutyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110978938
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111266676
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111182365
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111346043
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111202691
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110949730
1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111237513
tert-butyl N-[3-[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886077
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904131

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111897612) is 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)s1)NCc1sc(-c2ccccc2)nc1C.I.
What is the InChIKey of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is LIVABFFOPAXQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S2.HI/c1-13-9-10-16(24-13)11-21-19(20-3)22-12-17-14(2)23-18(25-17)15-7-5-4-6-8-15;/h4-10H,11-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 498.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111897612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).