4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide

C14H17N3O3S — CID 66061717

IUPAC4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide
SMILESCC1C(=O)NC(=O)CN1CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H17N3O3S/c1-8-14(20)16-12(19)7-17(8)6-11(18)9-2-4-10(5-3-9)13(15)21/h2-5,8,11,18H,6-7H2,1H3,(H2,15,21)(H,16,19,20)
InChIKeyRKDRCWVZEHTBMF-UHFFFAOYSA-N
MW307.38 g/mol
LogP-0.30
Rot. Bonds4

About 4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide

4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide (PubChem CID 66061717) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide
PubChem CID66061717
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide
SMILESCC1C(=O)NC(=O)CN1CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H17N3O3S/c1-8-14(20)16-12(19)7-17(8)6-11(18)9-2-4-10(5-3-9)13(15)21/h2-5,8,11,18H,6-7H2,1H3,(H2,15,21)(H,16,19,20)
InChIKeyRKDRCWVZEHTBMF-UHFFFAOYSA-N
XLogP-0.30
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide?
The IUPAC name of 4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide (CID 66061717) is 4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide?
The canonical SMILES for 4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide is CC1C(=O)NC(=O)CN1CC(O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide?
The InChIKey is RKDRCWVZEHTBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8-14(20)16-12(19)7-17(8)6-11(18)9-2-4-10(5-3-9)13(15)21/h2-5,8,11,18H,6-7H2,1H3,(H2,15,21)(H,16,19,20).
What are the key properties of 4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide?
4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide has a molecular weight of 307.38 g/mol, XLogP of -0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(2-methyl-3,5-dioxopiperazin-1-yl)ethyl]benzenecarbothioamide is sourced from PubChem (CID 66061717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).