N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide

C12H15Cl2N3S — CID 841861

IUPACN-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H15Cl2N3S/c1-16-4-6-17(7-5-16)12(18)15-9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3,(H,15,18)
InChIKeyMVFCUKAAQGQILZ-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.94
Rot. Bonds1

About N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide

N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide (PubChem CID 841861) has the molecular formula C12H15Cl2N3S and a molecular weight of 304.25 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide
PubChem CID841861
Molecular FormulaC12H15Cl2N3S
Molecular Weight304.25 g/mol
Exact Mass303.04
IUPAC NameN-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H15Cl2N3S/c1-16-4-6-17(7-5-16)12(18)15-9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3,(H,15,18)
InChIKeyMVFCUKAAQGQILZ-UHFFFAOYSA-N
XLogP2.94
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide (CID 841861) is N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide is CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide?
The InChIKey is MVFCUKAAQGQILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3S/c1-16-4-6-17(7-5-16)12(18)15-9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3,(H,15,18).
What are the key properties of N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide?
N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide has a molecular weight of 304.25 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 841861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).