2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide

C17H27N3S — CID 63342485

IUPAC2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C17H27N3S/c1-17(2,16(18)21)20-13-11-19(12-14-20)10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H2,18,21)
InChIKeyKHWVWFPHMCVNKR-UHFFFAOYSA-N
MW305.49 g/mol
LogP2.30
Rot. Bonds6

About 2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide

2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide (PubChem CID 63342485) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide
PubChem CID63342485
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide
SMILESCC(C)(C(N)=S)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C17H27N3S/c1-17(2,16(18)21)20-13-11-19(12-14-20)10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H2,18,21)
InChIKeyKHWVWFPHMCVNKR-UHFFFAOYSA-N
XLogP2.30
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.30
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

2-methyl-2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
CID 63342490
2-methyl-2-[4-[2-(2-oxo-1-pyridinyl)ethyl]piperazin-1-yl]propanethioamide
CID 82898824
2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide
CID 63343992
1-tert-butyl-4-(2-phenylethyl)piperazine
CID 21132134
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342150
4-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N,N-dimethylbutanamide
CID 63342444
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342536
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 114930227
1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
CID 17365969
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
CID 11989461
2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
CID 63342094

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide (CID 63342485) is 2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide is CC(C)(C(N)=S)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of 2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide?
The InChIKey is KHWVWFPHMCVNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-17(2,16(18)21)20-13-11-19(12-14-20)10-6-9-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H2,18,21).
What are the key properties of 2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide?
2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide has a molecular weight of 305.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(3-phenylpropyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63342485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).