1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine

C17H24ClN5S — CID 111372367

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCn1cc(C)cn1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN5S/c1-14-12-22-23(13-14)10-3-8-20-17(19-2)21-9-11-24-16-6-4-15(18)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyKLHDLKUCCWXWKO-UHFFFAOYSA-N
MW365.93 g/mol
LogP3.19
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (PubChem CID 111372367) has the molecular formula C17H24ClN5S and a molecular weight of 365.93 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
PubChem CID111372367
Molecular FormulaC17H24ClN5S
Molecular Weight365.93 g/mol
Exact Mass365.14
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCn1cc(C)cn1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN5S/c1-14-12-22-23(13-14)10-3-8-20-17(19-2)21-9-11-24-16-6-4-15(18)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyKLHDLKUCCWXWKO-UHFFFAOYSA-N
XLogP3.19
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 53.19
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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111372269
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111372109
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111239125
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111797078
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198801
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-phenylpropyl)guanidine
CID 111343485
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981238
4-chloro-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 4862990
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111371817
1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111761388
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111900843

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (CID 111372367) is 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is C/N=C(\NCCCn1cc(C)cn1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The InChIKey is KLHDLKUCCWXWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5S/c1-14-12-22-23(13-14)10-3-8-20-17(19-2)21-9-11-24-16-6-4-15(18)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine has a molecular weight of 365.93 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111372367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).