3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide

C11H19N3OS — CID 61443196

IUPAC3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide
SMILESNC(=S)CC(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C11H19N3OS/c12-10(16)7-11(15)14-5-3-13(4-6-14)8-9-1-2-9/h9H,1-8H2,(H2,12,16)
InChIKeyVVOVWSWIARNFMU-UHFFFAOYSA-N
MW241.36 g/mol
LogP0.22
Rot. Bonds4

About 3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide

3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide (PubChem CID 61443196) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide.

Molecular Properties

Compound Name3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide
PubChem CID61443196
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide
SMILESNC(=S)CC(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C11H19N3OS/c12-10(16)7-11(15)14-5-3-13(4-6-14)8-9-1-2-9/h9H,1-8H2,(H2,12,16)
InChIKeyVVOVWSWIARNFMU-UHFFFAOYSA-N
XLogP0.22
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[4-(cyclopropylmethyl)piperazin-1-yl]butan-1-one
CID 60946858
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110708612
3-(4-ethoxypiperidin-1-yl)-3-oxopropanethioamide
CID 61215632
2-[4-(aminomethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 63589421
4-[4-(cyclopropylmethyl)piperazin-1-yl]butanethioamide
CID 61441588
2-(3-aminophenyl)-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 62499348
2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
CID 119859709
5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 55157332
4-[(E)-3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 75535665
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 62543259
3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide
CID 81115930
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide?
The IUPAC name of 3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide (CID 61443196) is 3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide.
What is the SMILES notation for 3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide?
The canonical SMILES for 3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide is NC(=S)CC(=O)N1CCN(CC2CC2)CC1.
What is the InChIKey of 3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide?
The InChIKey is VVOVWSWIARNFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c12-10(16)7-11(15)14-5-3-13(4-6-14)8-9-1-2-9/h9H,1-8H2,(H2,12,16).
What are the key properties of 3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide?
3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide has a molecular weight of 241.36 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropanethioamide is sourced from PubChem (CID 61443196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).