2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide

C12H15N3OS — CID 81278447

IUPAC2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCc1cc(N2CCNC(=O)C2)ccc1C(N)=S
InChIInChI=1S/C12H15N3OS/c1-8-6-9(2-3-10(8)12(13)17)15-5-4-14-11(16)7-15/h2-3,6H,4-5,7H2,1H3,(H2,13,17)(H,14,16)
InChIKeyPNWOSFVLDARZAP-UHFFFAOYSA-N
MW249.34 g/mol
LogP0.57
Rot. Bonds2

About 2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide

2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide (PubChem CID 81278447) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide
PubChem CID81278447
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCc1cc(N2CCNC(=O)C2)ccc1C(N)=S
InChIInChI=1S/C12H15N3OS/c1-8-6-9(2-3-10(8)12(13)17)15-5-4-14-11(16)7-15/h2-3,6H,4-5,7H2,1H3,(H2,13,17)(H,14,16)
InChIKeyPNWOSFVLDARZAP-UHFFFAOYSA-N
XLogP0.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 50.57
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 2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide (CID 81278447) is 2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide is Cc1cc(N2CCNC(=O)C2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide?
The InChIKey is PNWOSFVLDARZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8-6-9(2-3-10(8)12(13)17)15-5-4-14-11(16)7-15/h2-3,6H,4-5,7H2,1H3,(H2,13,17)(H,14,16).
What are the key properties of 2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide?
2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide has a molecular weight of 249.34 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 81278447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).