[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea

C16H24N4O2S — CID 9339131

IUPAC[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
SMILESCSCC[C@H](NC(N)=O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H24N4O2S/c1-23-12-7-14(18-16(17)22)15(21)20-10-8-19(9-11-20)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H3,17,18,22)/t14-/m0/s1
InChIKeyVVLCHGDPWHLGME-AWEZNQCLSA-N
MW336.46 g/mol
LogP1.13
Rot. Bonds6

About [(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea

[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea (PubChem CID 9339131) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is [(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
PubChem CID9339131
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
SMILESCSCC[C@H](NC(N)=O)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H24N4O2S/c1-23-12-7-14(18-16(17)22)15(21)20-10-8-19(9-11-20)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H3,17,18,22)/t14-/m0/s1
InChIKeyVVLCHGDPWHLGME-AWEZNQCLSA-N
XLogP1.13
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262573
[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea
CID 56537505
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348
N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
(2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide
CID 97184931
[(2R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]urea
CID 30475476

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea?
The IUPAC name of [(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea (CID 9339131) is [(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea.
What is the SMILES notation for [(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea?
The canonical SMILES for [(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea is CSCC[C@H](NC(N)=O)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea?
The InChIKey is VVLCHGDPWHLGME-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-23-12-7-14(18-16(17)22)15(21)20-10-8-19(9-11-20)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H3,17,18,22)/t14-/m0/s1.
What are the key properties of [(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea?
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea has a molecular weight of 336.46 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea is sourced from PubChem (CID 9339131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).