methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane

C15H24N2OS — CID 157423140

IUPACmethyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane
SMILESC=S(C)(=O)N1CCN(c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C15H24N2OS/c1-13(2)14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(3,4)18/h5-8,13H,3,9-12H2,1-2,4H3
InChIKeyRXHQVVXWFQAEGQ-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.19
Rot. Bonds3

About methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane

methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane (PubChem CID 157423140) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane.

Molecular Properties

Compound Namemethyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane
PubChem CID157423140
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Namemethyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane
SMILESC=S(C)(=O)N1CCN(c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C15H24N2OS/c1-13(2)14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(3,4)18/h5-8,13H,3,9-12H2,1-2,4H3
InChIKeyRXHQVVXWFQAEGQ-UHFFFAOYSA-N
XLogP2.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)piperazine
CID 113076262
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4544860
1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene
CID 142044878
1-(3-propan-2-ylcyclobutyl)-4-(4-propan-2-ylphenyl)piperazine
CID 178164584
N,N-dimethyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 138530380
(3R,5S)-3,5-dimethyl-1-(4-propan-2-ylphenyl)piperidine
CID 164952945
(3-methylcyclobutyl)-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 177267388
1-(4-propan-2-ylphenyl)pyrrolidin-3-one
CID 43314770
1-(6-methyl-3-pyridinyl)-4-(4-propan-2-ylphenyl)piperazine
CID 177267335
1-(3,4-dichlorophenyl)-4-(2-ethoxy-5-propan-2-ylphenyl)sulfonylpiperazine
CID 91670220
4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid
CID 4741691
1-ethyl-4-(4-propan-2-ylphenyl)piperazine;bis(1-methyl-4-(4-propan-2-ylphenyl)piperazine)
CID 158500114

Frequently Asked Questions

What is the IUPAC name of methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane?
The IUPAC name of methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane (CID 157423140) is methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane.
What is the SMILES notation for methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane?
The canonical SMILES for methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane is C=S(C)(=O)N1CCN(c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane?
The InChIKey is RXHQVVXWFQAEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-13(2)14-5-7-15(8-6-14)16-9-11-17(12-10-16)19(3,4)18/h5-8,13H,3,9-12H2,1-2,4H3.
What are the key properties of methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane?
methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane has a molecular weight of 280.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane is sourced from PubChem (CID 157423140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).