1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide

C14H19N3OS — CID 10901898

IUPAC1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide
SMILESCCN1CCNC(=O)C1(C)C(=S)Nc1ccccc1
InChIInChI=1S/C14H19N3OS/c1-3-17-10-9-15-12(18)14(17,2)13(19)16-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyRTYPNTCHRZABIP-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.64
Rot. Bonds3

About 1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide

1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide (PubChem CID 10901898) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide
PubChem CID10901898
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide
SMILESCCN1CCNC(=O)C1(C)C(=S)Nc1ccccc1
InChIInChI=1S/C14H19N3OS/c1-3-17-10-9-15-12(18)14(17,2)13(19)16-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyRTYPNTCHRZABIP-UHFFFAOYSA-N
XLogP1.64
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide?
The IUPAC name of 1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide (CID 10901898) is 1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide.
What is the SMILES notation for 1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide?
The canonical SMILES for 1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide is CCN1CCNC(=O)C1(C)C(=S)Nc1ccccc1.
What is the InChIKey of 1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide?
The InChIKey is RTYPNTCHRZABIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-17-10-9-15-12(18)14(17,2)13(19)16-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide?
1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide has a molecular weight of 277.39 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3-oxo-N-phenylpiperazine-2-carbothioamide is sourced from PubChem (CID 10901898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).