methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate

C15H20N4O2S2 — CID 169363183

IUPACmethyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NC#N
InChIInChI=1S/C15H20N4O2S2/c1-12-4-3-9-19(10-12)23(20,21)14-7-5-13(6-8-14)18-15(22-2)17-11-16/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyDYENZSPRQRNEJD-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.53
Rot. Bonds3

About methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate

methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate (PubChem CID 169363183) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate
PubChem CID169363183
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Namemethyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NC#N
InChIInChI=1S/C15H20N4O2S2/c1-12-4-3-9-19(10-12)23(20,21)14-7-5-13(6-8-14)18-15(22-2)17-11-16/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyDYENZSPRQRNEJD-UHFFFAOYSA-N
XLogP2.53
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile
CID 168609162
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
4-(3-methylpiperidin-1-yl)sulfonyl-N-(4-methylsulfanylphenyl)benzamide
CID 16811498
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 1452453

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate (CID 169363183) is methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate is CS/C(=N\c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate?
The InChIKey is DYENZSPRQRNEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-12-4-3-9-19(10-12)23(20,21)14-7-5-13(6-8-14)18-15(22-2)17-11-16/h5-8,12H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate has a molecular weight of 352.49 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate is sourced from PubChem (CID 169363183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).