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

C17H19IN4S2 — CID 111260346

IUPAC2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCc1nc(-c2ccccc2)cs1.I
InChIInChI=1S/C17H18N4S2.HI/c1-18-17(19-10-14-8-5-9-22-14)20-11-16-21-15(12-23-16)13-6-3-2-4-7-13;/h2-9,12H,10-11H2,1H3,(H2,18,19,20);1H
InChIKeyCECGNCWBGJTPAU-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.35
Rot. Bonds5

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

2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111260346) has the molecular formula C17H19IN4S2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111260346
Molecular FormulaC17H19IN4S2
Molecular Weight470.41 g/mol
Exact Mass470.01
IUPAC Name2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCc1nc(-c2ccccc2)cs1.I
InChIInChI=1S/C17H18N4S2.HI/c1-18-17(19-10-14-8-5-9-22-14)20-11-16-21-15(12-23-16)13-6-3-2-4-7-13;/h2-9,12H,10-11H2,1H3,(H2,18,19,20);1H
InChIKeyCECGNCWBGJTPAU-UHFFFAOYSA-N
XLogP4.35
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.35
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-phenyl-1,3-thiazol-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124330
1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111869549
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774
2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258338
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111552681
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111607082
2-methyl-1-(3-phenoxypropyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111418590
tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884901
1-(3-ethoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111225160
N-tert-butyl-2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385311
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194719
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111046238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111260346) is 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1cccs1)NCc1nc(-c2ccccc2)cs1.I.
What is the InChIKey of 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is CECGNCWBGJTPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S2.HI/c1-18-17(19-10-14-8-5-9-22-14)20-11-16-21-15(12-23-16)13-6-3-2-4-7-13;/h2-9,12H,10-11H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 470.41 g/mol, XLogP of 4.35, 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-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111260346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).