2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine

C20H32N4OS — CID 111991177

IUPAC2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(\NCC(C)Sc1ccccc1)NC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C20H32N4OS/c1-15(2)19(25)24-12-10-17(11-13-24)23-20(21-4)22-14-16(3)26-18-8-6-5-7-9-18/h5-9,15-17H,10-14H2,1-4H3,(H2,21,22,23)
InChIKeyBBBJPHSYZQCWLJ-UHFFFAOYSA-N
MW376.57 g/mol
LogP2.98
Rot. Bonds6

About 2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine

2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111991177) has the molecular formula C20H32N4OS and a molecular weight of 376.57 g/mol. Its IUPAC name is 2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111991177
Molecular FormulaC20H32N4OS
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC Name2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(\NCC(C)Sc1ccccc1)NC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C20H32N4OS/c1-15(2)19(25)24-12-10-17(11-13-24)23-20(21-4)22-14-16(3)26-18-8-6-5-7-9-18/h5-9,15-17H,10-14H2,1-4H3,(H2,21,22,23)
InChIKeyBBBJPHSYZQCWLJ-UHFFFAOYSA-N
XLogP2.98
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 52.98
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

ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111496158
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111991467
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111981359
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977980
1-[2-(4-bromophenyl)sulfanylpropyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 111112035
N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111496227
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339
N-[2-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111677056
1-(2-cyclopropylethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986414
1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122004198
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677119

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine (CID 111991177) is 2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine is C/N=C(\NCC(C)Sc1ccccc1)NC1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is BBBJPHSYZQCWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS/c1-15(2)19(25)24-12-10-17(11-13-24)23-20(21-4)22-14-16(3)26-18-8-6-5-7-9-18/h5-9,15-17H,10-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine?
2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 376.57 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111991177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).