ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide

C14H31N3OS — CID 143287655

IUPACethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide
SMILESC=C(C)NC(=O)CCN1CCN(C)CC1.CC.CS
InChIInChI=1S/C11H21N3O.C2H6.CH4S/c1-10(2)12-11(15)4-5-14-8-6-13(3)7-9-14;2*1-2/h1,4-9H2,2-3H3,(H,12,15);1-2H3;2H,1H3
InChIKeyUGBNESWLVSMLGK-UHFFFAOYSA-N
MW289.49 g/mol
LogP1.85
Rot. Bonds4

About ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide

ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide (PubChem CID 143287655) has the molecular formula C14H31N3OS and a molecular weight of 289.49 g/mol. Its IUPAC name is ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide.

Molecular Properties

Compound Nameethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide
PubChem CID143287655
Molecular FormulaC14H31N3OS
Molecular Weight289.49 g/mol
Exact Mass289.22
IUPAC Nameethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide
SMILESC=C(C)NC(=O)CCN1CCN(C)CC1.CC.CS
InChIInChI=1S/C11H21N3O.C2H6.CH4S/c1-10(2)12-11(15)4-5-14-8-6-13(3)7-9-14;2*1-2/h1,4-9H2,2-3H3,(H,12,15);1-2H3;2H,1H3
InChIKeyUGBNESWLVSMLGK-UHFFFAOYSA-N
XLogP1.85
TPSA35.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide?
The IUPAC name of ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide (CID 143287655) is ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide.
What is the SMILES notation for ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide?
The canonical SMILES for ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide is C=C(C)NC(=O)CCN1CCN(C)CC1.CC.CS.
What is the InChIKey of ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide?
The InChIKey is UGBNESWLVSMLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O.C2H6.CH4S/c1-10(2)12-11(15)4-5-14-8-6-13(3)7-9-14;2*1-2/h1,4-9H2,2-3H3,(H,12,15);1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide?
ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide has a molecular weight of 289.49 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;3-(4-methylpiperazin-1-yl)-N-prop-1-en-2-ylpropanamide is sourced from PubChem (CID 143287655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).