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

C16H22N4S2 — CID 111346043

IUPAC2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCc1sc(-c2ccccc2)nc1C
InChIInChI=1S/C16H22N4S2/c1-12-14(11-19-16(17-2)18-9-10-21-3)22-15(20-12)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H2,17,18,19)
InChIKeyYUWTVHYUKVFQPY-UHFFFAOYSA-N
MW334.51 g/mol
LogP3.15
Rot. Bonds6

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

2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111346043) has the molecular formula C16H22N4S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
PubChem CID111346043
Molecular FormulaC16H22N4S2
Molecular Weight334.51 g/mol
Exact Mass334.13
IUPAC Name2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCc1sc(-c2ccccc2)nc1C
InChIInChI=1S/C16H22N4S2/c1-12-14(11-19-16(17-2)18-9-10-21-3)22-15(20-12)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H2,17,18,19)
InChIKeyYUWTVHYUKVFQPY-UHFFFAOYSA-N
XLogP3.15
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-methyl-1-(3-methylbutyl)-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 110978938
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-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897612
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
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111266676
2-methyl-1-(2-methylsulfanylethyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111346102
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
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110949730
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
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111202691

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine (CID 111346043) is 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCc1sc(-c2ccccc2)nc1C.
What is the InChIKey of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is YUWTVHYUKVFQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S2/c1-12-14(11-19-16(17-2)18-9-10-21-3)22-15(20-12)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine?
2-methyl-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 334.51 g/mol, XLogP of 3.15, 6 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-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111346043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).