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

C16H23IN4S — CID 111099473

IUPAC2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCc1nc(-c2ccccc2)sc1C/N=C(\N)NCC(C)C.I
InChIInChI=1S/C16H22N4S.HI/c1-11(2)9-18-16(17)19-10-14-12(3)20-15(21-14)13-7-5-4-6-8-13;/h4-8,11H,9-10H2,1-3H3,(H3,17,18,19);1H
InChIKeyBROZESCCVGRCRY-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.80
Rot. Bonds5

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

2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111099473) has the molecular formula C16H23IN4S and a molecular weight of 430.36 g/mol. Its IUPAC name is 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111099473
Molecular FormulaC16H23IN4S
Molecular Weight430.36 g/mol
Exact Mass430.07
IUPAC Name2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCc1nc(-c2ccccc2)sc1C/N=C(\N)NCC(C)C.I
InChIInChI=1S/C16H22N4S.HI/c1-11(2)9-18-16(17)19-10-14-12(3)20-15(21-14)13-7-5-4-6-8-13;/h4-8,11H,9-10H2,1-3H3,(H3,17,18,19);1H
InChIKeyBROZESCCVGRCRY-UHFFFAOYSA-N
XLogP3.80
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038263
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111099498
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine
CID 111227453
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111817557
1-(2-methylpropyl)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110935746
1-(2,5-diethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111099521
1-cyclopropyl-1-methyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110030939
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine
CID 111849852
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125158
1-(2-methylpropyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111078067
2-methyl-1-(3-methylbutyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110978938
1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038251

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (CID 111099473) is 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is Cc1nc(-c2ccccc2)sc1C/N=C(\N)NCC(C)C.I.
What is the InChIKey of 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is BROZESCCVGRCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S.HI/c1-11(2)9-18-16(17)19-10-14-12(3)20-15(21-14)13-7-5-4-6-8-13;/h4-8,11H,9-10H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111099473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).