S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate

C12H17N3OS — CID 173109103

IUPACS-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCNCC1=Cc1ccn(C)n1
InChIInChI=1S/C12H17N3OS/c1-9(16)17-12-3-5-13-8-10(12)7-11-4-6-15(2)14-11/h4,6-7,12-13H,3,5,8H2,1-2H3
InChIKeySDDANDYPICFZKH-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.45
Rot. Bonds2

About S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate

S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate (PubChem CID 173109103) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate
PubChem CID173109103
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameS-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCNCC1=Cc1ccn(C)n1
InChIInChI=1S/C12H17N3OS/c1-9(16)17-12-3-5-13-8-10(12)7-11-4-6-15(2)14-11/h4,6-7,12-13H,3,5,8H2,1-2H3
InChIKeySDDANDYPICFZKH-UHFFFAOYSA-N
XLogP1.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[(3E)-3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 87566911
ethyl 3-[3-[[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 173108881
ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565785
ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565704
S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87565889
methyl 3-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]propanoate
CID 74020253
ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 87567762
ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid
CID 23138653
S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 87566913
methyl 2-[5-[(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 173108892
(E)-1-cyclopropyl-3-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19558915
(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
CID 157142742

Frequently Asked Questions

What is the IUPAC name of S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate?
The IUPAC name of S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate (CID 173109103) is S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate is CC(=O)SC1CCNCC1=Cc1ccn(C)n1.
What is the InChIKey of S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate?
The InChIKey is SDDANDYPICFZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-9(16)17-12-3-5-13-8-10(12)7-11-4-6-15(2)14-11/h4,6-7,12-13H,3,5,8H2,1-2H3.
What are the key properties of S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate?
S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate has a molecular weight of 251.35 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate is sourced from PubChem (CID 173109103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).