1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

C19H31ClN4S — CID 111760333

IUPAC1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCC(SC)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H31ClN4S/c1-4-10-24-11-8-17(9-12-24)23-19(21-2)22-14-18(25-3)15-6-5-7-16(20)13-15/h5-7,13,17-18H,4,8-12,14H2,1-3H3,(H2,21,22,23)
InChIKeyBUVUBVQVNPUGAU-UHFFFAOYSA-N
MW383.01 g/mol
LogP3.78
Rot. Bonds7

About 1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine

1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111760333) has the molecular formula C19H31ClN4S and a molecular weight of 383.01 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111760333
Molecular FormulaC19H31ClN4S
Molecular Weight383.01 g/mol
Exact Mass382.20
IUPAC Name1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCC(SC)c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H31ClN4S/c1-4-10-24-11-8-17(9-12-24)23-19(21-2)22-14-18(25-3)15-6-5-7-16(20)13-15/h5-7,13,17-18H,4,8-12,14H2,1-3H3,(H2,21,22,23)
InChIKeyBUVUBVQVNPUGAU-UHFFFAOYSA-N
XLogP3.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.01
LogP ≤ 53.78
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'}

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Related Compounds

1-(2,2-diphenylethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019164
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760353
1-[2-(3,4-difluorophenyl)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111499945
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111499950
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017431
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018446
2-methyl-1-(1-propylpiperidin-4-yl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111791692
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018871
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018011
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017322
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018813
2-methyl-1-(3-phenylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018217

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine (CID 111760333) is 1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCC(SC)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is BUVUBVQVNPUGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4S/c1-4-10-24-11-8-17(9-12-24)23-19(21-2)22-14-18(25-3)15-6-5-7-16(20)13-15/h5-7,13,17-18H,4,8-12,14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine?
1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 383.01 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111760333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).