1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

C19H29IN4S — CID 111835986

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C19H28N4S.HI/c1-19(2,3)16-14-24-17(23-16)13-22-18(20-4)21-12-8-11-15-9-6-5-7-10-15;/h5-7,9-10,14H,8,11-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyRGODFARUWJWLOP-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.36
Rot. Bonds6

About 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111835986) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111835986
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCc1nc(C(C)(C)C)cs1.I
InChIInChI=1S/C19H28N4S.HI/c1-19(2,3)16-14-24-17(23-16)13-22-18(20-4)21-12-8-11-15-9-6-5-7-10-15;/h5-7,9-10,14H,8,11-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyRGODFARUWJWLOP-UHFFFAOYSA-N
XLogP4.36
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.36
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'}

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Related Compounds

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834894
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545722
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111835513
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545723
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111837299
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616962
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111836914
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111837127
2-methyl-1-(3-phenoxypropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615968
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199905
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839623

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111835986) is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCCCc1ccccc1)NCc1nc(C(C)(C)C)cs1.I.
What is the InChIKey of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is RGODFARUWJWLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-19(2,3)16-14-24-17(23-16)13-22-18(20-4)21-12-8-11-15-9-6-5-7-10-15;/h5-7,9-10,14H,8,11-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111835986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).