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

C16H21ClN4S2 — CID 109424540

IUPAC3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H21ClN4S2/c1-12-20-14(11-23-12)10-21(3)16(18-2)19-8-9-22-15-6-4-13(17)5-7-15/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeyVKPAHSOBYDKVNG-UHFFFAOYSA-N
MW368.96 g/mol
LogP3.90
Rot. Bonds6

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

3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109424540) has the molecular formula C16H21ClN4S2 and a molecular weight of 368.96 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109424540
Molecular FormulaC16H21ClN4S2
Molecular Weight368.96 g/mol
Exact Mass368.09
IUPAC Name3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C16H21ClN4S2/c1-12-20-14(11-23-12)10-21(3)16(18-2)19-8-9-22-15-6-4-13(17)5-7-15/h4-7,11H,8-10H2,1-3H3,(H,18,19)
InChIKeyVKPAHSOBYDKVNG-UHFFFAOYSA-N
XLogP3.90
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.96
LogP ≤ 53.90
H-Bond Donors ≤ 51
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

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 109424017
3-[(4-chlorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420970
3-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423331
3-[2-(2-chlorophenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420852
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
3-[3-(4-methoxyphenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424644
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422188
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine
CID 109424952
3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422304
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109420958

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109424540) is 3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCCSc1ccc(Cl)cc1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is VKPAHSOBYDKVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4S2/c1-12-20-14(11-23-12)10-21(3)16(18-2)19-8-9-22-15-6-4-13(17)5-7-15/h4-7,11H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 368.96 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109424540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).