(5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione

C16H24N4O2S — CID 124735018

IUPAC(5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
SMILESCn1cc([C@]2(C)NC(=O)N(CCSC3CCCCC3)C2=O)cn1
InChIInChI=1S/C16H24N4O2S/c1-16(12-10-17-19(2)11-12)14(21)20(15(22)18-16)8-9-23-13-6-4-3-5-7-13/h10-11,13H,3-9H2,1-2H3,(H,18,22)/t16-/m0/s1
InChIKeyMWBZEKZOKQIGML-INIZCTEOSA-N
MW336.46 g/mol
LogP2.25
Rot. Bonds5

About (5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione

(5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione (PubChem CID 124735018) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is (5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
PubChem CID124735018
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name(5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
SMILESCn1cc([C@]2(C)NC(=O)N(CCSC3CCCCC3)C2=O)cn1
InChIInChI=1S/C16H24N4O2S/c1-16(12-10-17-19(2)11-12)14(21)20(15(22)18-16)8-9-23-13-6-4-3-5-7-13/h10-11,13H,3-9H2,1-2H3,(H,18,22)/t16-/m0/s1
InChIKeyMWBZEKZOKQIGML-INIZCTEOSA-N
XLogP2.25
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
CID 124735019
(5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-pyridin-2-ylimidazolidine-2,4-dione
CID 129433533
3-(2-methoxyethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
CID 154737485
5-methyl-5-(1-methylpyrazol-4-yl)-3-(3-phenylprop-2-enyl)imidazolidine-2,4-dione
CID 71914522
4-[[4-methyl-4-(1-methylpyrazol-4-yl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoic acid
CID 132971291
(5S)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
CID 97253035
(5R)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
CID 97253036
(5R)-5-methyl-5-(1-methylpyrazol-4-yl)-3-(3-naphthalen-2-yloxypropyl)imidazolidine-2,4-dione
CID 99707844
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
CID 71913747
(5R)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
CID 97090177
(5R)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione
CID 96581780
2-(cyclopentylsulfanylmethyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771723

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione (CID 124735018) is (5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione is Cn1cc([C@]2(C)NC(=O)N(CCSC3CCCCC3)C2=O)cn1.
What is the InChIKey of (5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione?
The InChIKey is MWBZEKZOKQIGML-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-16(12-10-17-19(2)11-12)14(21)20(15(22)18-16)8-9-23-13-6-4-3-5-7-13/h10-11,13H,3-9H2,1-2H3,(H,18,22)/t16-/m0/s1.
What are the key properties of (5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione?
(5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione has a molecular weight of 336.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-cyclohexylsulfanylethyl)-5-methyl-5-(1-methylpyrazol-4-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 124735018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).