(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide

C7H13N3OS — CID 95240750

IUPAC(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
SMILESCC[C@H]1C(=O)NCCN1C(N)=S
InChIInChI=1S/C7H13N3OS/c1-2-5-6(11)9-3-4-10(5)7(8)12/h5H,2-4H2,1H3,(H2,8,12)(H,9,11)/t5-/m0/s1
InChIKeyVRZOAIVULKTJDF-YFKPBYRVSA-N
MW187.27 g/mol
LogP-0.56
Rot. Bonds1

About (2S)-2-ethyl-3-oxopiperazine-1-carbothioamide

(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide (PubChem CID 95240750) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is (2S)-2-ethyl-3-oxopiperazine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
PubChem CID95240750
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
SMILESCC[C@H]1C(=O)NCCN1C(N)=S
InChIInChI=1S/C7H13N3OS/c1-2-5-6(11)9-3-4-10(5)7(8)12/h5H,2-4H2,1H3,(H2,8,12)(H,9,11)/t5-/m0/s1
InChIKeyVRZOAIVULKTJDF-YFKPBYRVSA-N
XLogP-0.56
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide
CID 115617005
2-(2-ethyl-3-oxopiperazine-1-carbonyl)-2-propylpentanethioamide
CID 63604392
N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 115617006
ethyl 2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoacetate
CID 63603542
4-ethanimidoyl-3-ethylpiperazin-2-one
CID 63603080
N-(diaminomethylidene)-2-ethyl-3-oxopiperazine-1-carboximidamide
CID 83036781
3-ethyl-4-(2-methylcyclopropanecarbonyl)piperazin-2-one
CID 63602423
4-(2-bromopropanoyl)-3-ethylpiperazin-2-one
CID 107905248
3-ethyl-4-(3-methyl-2-propan-2-ylbutanoyl)piperazin-2-one
CID 114282285
4-(2-cyclohexylacetyl)-3-ethylpiperazin-2-one
CID 63600501
4-(2-aminopentanoyl)-3-ethylpiperazin-2-one
CID 63602807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-3-oxopiperazine-1-carbothioamide?
The IUPAC name of (2S)-2-ethyl-3-oxopiperazine-1-carbothioamide (CID 95240750) is (2S)-2-ethyl-3-oxopiperazine-1-carbothioamide.
What is the SMILES notation for (2S)-2-ethyl-3-oxopiperazine-1-carbothioamide?
The canonical SMILES for (2S)-2-ethyl-3-oxopiperazine-1-carbothioamide is CC[C@H]1C(=O)NCCN1C(N)=S.
What is the InChIKey of (2S)-2-ethyl-3-oxopiperazine-1-carbothioamide?
The InChIKey is VRZOAIVULKTJDF-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-2-5-6(11)9-3-4-10(5)7(8)12/h5H,2-4H2,1H3,(H2,8,12)(H,9,11)/t5-/m0/s1.
What are the key properties of (2S)-2-ethyl-3-oxopiperazine-1-carbothioamide?
(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide has a molecular weight of 187.27 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-3-oxopiperazine-1-carbothioamide is sourced from PubChem (CID 95240750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).