4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide

C13H17N3O3S2 — CID 64693625

IUPAC4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCN1CCN(S(=O)(=O)Cc2ccc(C(N)=S)cc2)CC1=O
InChIInChI=1S/C13H17N3O3S2/c1-15-6-7-16(8-12(15)17)21(18,19)9-10-2-4-11(5-3-10)13(14)20/h2-5H,6-9H2,1H3,(H2,14,20)
InChIKeyLMPVYASQGODJKK-UHFFFAOYSA-N
MW327.43 g/mol
LogP-0.08
Rot. Bonds4

About 4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide

4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide (PubChem CID 64693625) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
PubChem CID64693625
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
SMILESCN1CCN(S(=O)(=O)Cc2ccc(C(N)=S)cc2)CC1=O
InChIInChI=1S/C13H17N3O3S2/c1-15-6-7-16(8-12(15)17)21(18,19)9-10-2-4-11(5-3-10)13(14)20/h2-5H,6-9H2,1H3,(H2,14,20)
InChIKeyLMPVYASQGODJKK-UHFFFAOYSA-N
XLogP-0.08
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 106998329
4-[(3-methylpyrrolidin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 61224659
4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide
CID 61407453
3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695893
4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 64682605
3-[(3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 66085587
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 64696100
2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 82178684
4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one
CID 102888192
4-[(4-fluorophenyl)methylsulfonyl]-1-phenylpiperazin-2-one
CID 110708459
4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 62489959
2-[(4-carbamothioylphenyl)methylsulfonyl]propanoic acid
CID 82177740

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The IUPAC name of 4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide (CID 64693625) is 4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The canonical SMILES for 4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide is CN1CCN(S(=O)(=O)Cc2ccc(C(N)=S)cc2)CC1=O.
What is the InChIKey of 4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide?
The InChIKey is LMPVYASQGODJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-15-6-7-16(8-12(15)17)21(18,19)9-10-2-4-11(5-3-10)13(14)20/h2-5H,6-9H2,1H3,(H2,14,20).
What are the key properties of 4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide?
4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide has a molecular weight of 327.43 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide is sourced from PubChem (CID 64693625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).