N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide

C12H25N5S2 — CID 2349781

IUPACN-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide
SMILESCCNC(=S)NCCN1CCN(C(=S)NCC)CC1
InChIInChI=1S/C12H25N5S2/c1-3-13-11(18)15-5-6-16-7-9-17(10-8-16)12(19)14-4-2/h3-10H2,1-2H3,(H,14,19)(H2,13,15,18)
InChIKeyLMNHKNCNZYLLLE-UHFFFAOYSA-N
MW303.50 g/mol
LogP-0.02
Rot. Bonds5

About N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide

N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide (PubChem CID 2349781) has the molecular formula C12H25N5S2 and a molecular weight of 303.50 g/mol. Its IUPAC name is N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide
PubChem CID2349781
Molecular FormulaC12H25N5S2
Molecular Weight303.50 g/mol
Exact Mass303.16
IUPAC NameN-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide
SMILESCCNC(=S)NCCN1CCN(C(=S)NCC)CC1
InChIInChI=1S/C12H25N5S2/c1-3-13-11(18)15-5-6-16-7-9-17(10-8-16)12(19)14-4-2/h3-10H2,1-2H3,(H,14,19)(H2,13,15,18)
InChIKeyLMNHKNCNZYLLLE-UHFFFAOYSA-N
XLogP-0.02
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.50
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide (CID 2349781) is N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide is CCNC(=S)NCCN1CCN(C(=S)NCC)CC1.
What is the InChIKey of N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide?
The InChIKey is LMNHKNCNZYLLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5S2/c1-3-13-11(18)15-5-6-16-7-9-17(10-8-16)12(19)14-4-2/h3-10H2,1-2H3,(H,14,19)(H2,13,15,18).
What are the key properties of N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide?
N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide has a molecular weight of 303.50 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[2-(ethylcarbamothioylamino)ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2349781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).