2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide

C15H21Cl2N3S — CID 63342622

IUPAC2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H21Cl2N3S/c1-15(2,14(18)21)20-7-5-19(6-8-20)10-11-3-4-12(16)9-13(11)17/h3-4,9H,5-8,10H2,1-2H3,(H2,18,21)
InChIKeyRBSKHJSTFCDEPC-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.18
Rot. Bonds4

About 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide

2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide (PubChem CID 63342622) has the molecular formula C15H21Cl2N3S and a molecular weight of 346.33 g/mol. Its IUPAC name is 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide.

Molecular Properties

Compound Name2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
PubChem CID63342622
Molecular FormulaC15H21Cl2N3S
Molecular Weight346.33 g/mol
Exact Mass345.08
IUPAC Name2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
SMILESCC(C)(C(N)=S)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H21Cl2N3S/c1-15(2,14(18)21)20-7-5-19(6-8-20)10-11-3-4-12(16)9-13(11)17/h3-4,9H,5-8,10H2,1-2H3,(H2,18,21)
InChIKeyRBSKHJSTFCDEPC-UHFFFAOYSA-N
XLogP3.18
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.18
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

1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 114930227
4-[(2,4-dichlorophenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 34781962
4-[(2,4-dichlorophenyl)methyl]thiomorpholine
CID 1377068
4-[(2,4-dichlorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 51108757
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479072
N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289339
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
CID 63344190
3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
1-[(2,4-dichlorophenyl)methyl]azetidin-3-amine
CID 65245032
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279232
4-(chloromethyl)-1-[(2,4-dichlorophenyl)methyl]piperidine
CID 63387554

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The IUPAC name of 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide (CID 63342622) is 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide.
What is the SMILES notation for 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The canonical SMILES for 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide is CC(C)(C(N)=S)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
The InChIKey is RBSKHJSTFCDEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3S/c1-15(2,14(18)21)20-7-5-19(6-8-20)10-11-3-4-12(16)9-13(11)17/h3-4,9H,5-8,10H2,1-2H3,(H2,18,21).
What are the key properties of 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide?
2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide has a molecular weight of 346.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide is sourced from PubChem (CID 63342622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).