N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide

C13H23N3OS — CID 115617006

IUPACN-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide
SMILESCCC1C(=O)NCCN1C(=S)NC1CCCCC1
InChIInChI=1S/C13H23N3OS/c1-2-11-12(17)14-8-9-16(11)13(18)15-10-6-4-3-5-7-10/h10-11H,2-9H2,1H3,(H,14,17)(H,15,18)
InChIKeyZQQXEWSDLITHTB-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.40
Rot. Bonds2

About N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide

N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide (PubChem CID 115617006) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide
PubChem CID115617006
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide
SMILESCCC1C(=O)NCCN1C(=S)NC1CCCCC1
InChIInChI=1S/C13H23N3OS/c1-2-11-12(17)14-8-9-16(11)13(18)15-10-6-4-3-5-7-10/h10-11H,2-9H2,1H3,(H,14,17)(H,15,18)
InChIKeyZQQXEWSDLITHTB-UHFFFAOYSA-N
XLogP1.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.40
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

2-ethyl-N-methyl-3-oxopiperazine-1-carbothioamide
CID 115617005
(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 95240750
4-(2-cyclohexylacetyl)-3-ethylpiperazin-2-one
CID 63600501
4-(cyclopentanecarboximidoyl)-3-ethylpiperazin-2-one
CID 63603253
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
2-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64816757
4-[3-(cyclopropylamino)propanoyl]-3-ethylpiperazin-2-one
CID 63600881
N-cyclohexyl-2-ethylazepane-1-carbothioamide
CID 113441869
4-(2-bromopropanoyl)-3-ethylpiperazin-2-one
CID 107905248
3-ethyl-4-[2-(propan-2-ylamino)acetyl]piperazin-2-one
CID 63602812
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
4-ethanimidoyl-3-ethylpiperazin-2-one
CID 63603080

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide (CID 115617006) is N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide is CCC1C(=O)NCCN1C(=S)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide?
The InChIKey is ZQQXEWSDLITHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-2-11-12(17)14-8-9-16(11)13(18)15-10-6-4-3-5-7-10/h10-11H,2-9H2,1H3,(H,14,17)(H,15,18).
What are the key properties of N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide?
N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide has a molecular weight of 269.41 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-ethyl-3-oxopiperazine-1-carbothioamide is sourced from PubChem (CID 115617006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).