dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane

C16H23N3OS — CID 166253641

IUPACdimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane
SMILESCC(C)Cc1ccccc1Cn1cc(N=S(C)(C)=O)cn1
InChIInChI=1S/C16H23N3OS/c1-13(2)9-14-7-5-6-8-15(14)11-19-12-16(10-17-19)18-21(3,4)20/h5-8,10,12-13H,9,11H2,1-4H3
InChIKeyKLBHTBONCNCKGH-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.49
Rot. Bonds5

About dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane

dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane (PubChem CID 166253641) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane
PubChem CID166253641
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Namedimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane
SMILESCC(C)Cc1ccccc1Cn1cc(N=S(C)(C)=O)cn1
InChIInChI=1S/C16H23N3OS/c1-13(2)9-14-7-5-6-8-15(14)11-19-12-16(10-17-19)18-21(3,4)20/h5-8,10,12-13H,9,11H2,1-4H3
InChIKeyKLBHTBONCNCKGH-UHFFFAOYSA-N
XLogP3.49
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazol-1-yl]methyl]benzoate
CID 126837457
dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane
CID 167915093
dimethyl-oxo-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]imino-λ6-sulfane
CID 154866805
1-[(2-fluorophenyl)methyl]pyrazole-4-sulfonamide
CID 79001284
N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 62441739
4-(2-methylpropyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 34050741
(1R)-1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethanamine
CID 94575350
2-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]propanedioic acid
CID 68655091
N-[2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]ethyl]propan-2-amine
CID 115464341
[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
CID 165479602
[1-[(2-propan-2-ylphenyl)methyl]pyrazol-4-yl]methanamine
CID 146194080
N'-(1-benzylpyrazol-4-yl)ethanimidamide
CID 131165771

Frequently Asked Questions

What is the IUPAC name of dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane?
The IUPAC name of dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane (CID 166253641) is dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane is CC(C)Cc1ccccc1Cn1cc(N=S(C)(C)=O)cn1.
What is the InChIKey of dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane?
The InChIKey is KLBHTBONCNCKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-13(2)9-14-7-5-6-8-15(14)11-19-12-16(10-17-19)18-21(3,4)20/h5-8,10,12-13H,9,11H2,1-4H3.
What are the key properties of dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane?
dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane has a molecular weight of 305.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-[[2-(2-methylpropyl)phenyl]methyl]pyrazol-4-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 166253641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).