N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide

C13H18ClN3S — CID 895682

IUPACN-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3S/c1-2-16-6-8-17(9-7-16)13(18)15-12-5-3-4-11(14)10-12/h3-5,10H,2,6-9H2,1H3,(H,15,18)
InChIKeyJMAMZIYMGUDBDZ-UHFFFAOYSA-N
MW283.83 g/mol
LogP2.67
Rot. Bonds2

About N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide

N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide (PubChem CID 895682) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide
PubChem CID895682
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC NameN-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3S/c1-2-16-6-8-17(9-7-16)13(18)15-12-5-3-4-11(14)10-12/h3-5,10H,2,6-9H2,1H3,(H,15,18)
InChIKeyJMAMZIYMGUDBDZ-UHFFFAOYSA-N
XLogP2.67
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 52.67
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-chlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide (CID 895682) is N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide is CCN1CCN(C(=S)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The InChIKey is JMAMZIYMGUDBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-2-16-6-8-17(9-7-16)13(18)15-12-5-3-4-11(14)10-12/h3-5,10H,2,6-9H2,1H3,(H,15,18).
What are the key properties of N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide?
N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide has a molecular weight of 283.83 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 895682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).