1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine

C17H25N5S — CID 111496204

IUPAC1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCC(C)Sc1ccccc1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C17H25N5S/c1-14(23-16-8-6-5-7-9-16)10-19-17(18-2)21(3)12-15-11-20-22(4)13-15/h5-9,11,13-14H,10,12H2,1-4H3,(H,18,19)
InChIKeyPSRCAURESKWXRH-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.61
Rot. Bonds6

About 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine

1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111496204) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111496204
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCC(C)Sc1ccccc1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C17H25N5S/c1-14(23-16-8-6-5-7-9-16)10-19-17(18-2)21(3)12-15-11-20-22(4)13-15/h5-9,11,13-14H,10,12H2,1-4H3,(H,18,19)
InChIKeyPSRCAURESKWXRH-UHFFFAOYSA-N
XLogP2.61
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111503486
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111984823
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111287421
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111286428
3-[2-(2-butoxyethoxy)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111499666
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286172
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111501325

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine (CID 111496204) is 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine is C/N=C(/NCC(C)Sc1ccccc1)N(C)Cc1cnn(C)c1.
What is the InChIKey of 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is PSRCAURESKWXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-14(23-16-8-6-5-7-9-16)10-19-17(18-2)21(3)12-15-11-20-22(4)13-15/h5-9,11,13-14H,10,12H2,1-4H3,(H,18,19).
What are the key properties of 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine?
1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 331.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111496204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).