1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine

C17H23ClN4S — CID 111305993

IUPAC1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)cs1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H23ClN4S/c1-13-12-23-16(21-13)8-5-9-20-17(19-2)22(3)11-14-6-4-7-15(18)10-14/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyWNTYFUSXIRVEDK-UHFFFAOYSA-N
MW350.92 g/mol
LogP3.74
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine (PubChem CID 111305993) has the molecular formula C17H23ClN4S and a molecular weight of 350.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
PubChem CID111305993
Molecular FormulaC17H23ClN4S
Molecular Weight350.92 g/mol
Exact Mass350.13
IUPAC Name1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C)cs1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H23ClN4S/c1-13-12-23-16(21-13)8-5-9-20-17(19-2)22(3)11-14-6-4-7-15(18)10-14/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyWNTYFUSXIRVEDK-UHFFFAOYSA-N
XLogP3.74
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111305193
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111305531
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 109421587
1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-phenoxyethyl)guanidine
CID 111274481
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514959
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111305190
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111197400
1-[(3-chlorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111305352
1-[(3-chlorophenyl)methyl]-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine
CID 111305247
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111305883
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670832
1-[(3-chlorophenyl)methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111305821

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine (CID 111305993) is 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine is C/N=C(\NCCCc1nc(C)cs1)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The InChIKey is WNTYFUSXIRVEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4S/c1-13-12-23-16(21-13)8-5-9-20-17(19-2)22(3)11-14-6-4-7-15(18)10-14/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine?
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine has a molecular weight of 350.92 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111305993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).