1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine

C18H27ClN6S — CID 111797078

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C18H27ClN6S/c1-20-18(21-9-10-26-16-7-5-15(19)6-8-16)22-12-17(24(2)3)14-11-23-25(4)13-14/h5-8,11,13,17H,9-10,12H2,1-4H3,(H2,20,21,22)
InChIKeyMUYYQWUHXIJPKR-UHFFFAOYSA-N
MW394.98 g/mol
LogP2.63
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111797078) has the molecular formula C18H27ClN6S and a molecular weight of 394.98 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111797078
Molecular FormulaC18H27ClN6S
Molecular Weight394.98 g/mol
Exact Mass394.17
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCSc1ccc(Cl)cc1)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C18H27ClN6S/c1-20-18(21-9-10-26-16-7-5-15(19)6-8-16)22-12-17(24(2)3)14-11-23-25(4)13-14/h5-8,11,13,17H,9-10,12H2,1-4H3,(H2,20,21,22)
InChIKeyMUYYQWUHXIJPKR-UHFFFAOYSA-N
XLogP2.63
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.98
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795489
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793411
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111794999
2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111792115
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790752
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111372367
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111796179
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111796243
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793716
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111372147

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine (CID 111797078) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine is C/N=C(/NCCSc1ccc(Cl)cc1)NCC(c1cnn(C)c1)N(C)C.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is MUYYQWUHXIJPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6S/c1-20-18(21-9-10-26-16-7-5-15(19)6-8-16)22-12-17(24(2)3)14-11-23-25(4)13-14/h5-8,11,13,17H,9-10,12H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 394.98 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111797078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).