N-prop-2-enylpiperazine-1-carbothioamide

C8H15N3S — CID 22563114

IUPACN-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCNCC1
InChIInChI=1S/C8H15N3S/c1-2-3-10-8(12)11-6-4-9-5-7-11/h2,9H,1,3-7H2,(H,10,12)
InChIKeyCREFNIZICNFCEO-UHFFFAOYSA-N
MW185.30 g/mol
LogP-0.05
Rot. Bonds2

About N-prop-2-enylpiperazine-1-carbothioamide

N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 22563114) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-prop-2-enylpiperazine-1-carbothioamide
PubChem CID22563114
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC NameN-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCNCC1
InChIInChI=1S/C8H15N3S/c1-2-3-10-8(12)11-6-4-9-5-7-11/h2,9H,1,3-7H2,(H,10,12)
InChIKeyCREFNIZICNFCEO-UHFFFAOYSA-N
XLogP-0.05
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of N-prop-2-enylpiperazine-1-carbothioamide (CID 22563114) is N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for N-prop-2-enylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCNCC1.
What is the InChIKey of N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is CREFNIZICNFCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-2-3-10-8(12)11-6-4-9-5-7-11/h2,9H,1,3-7H2,(H,10,12).
What are the key properties of N-prop-2-enylpiperazine-1-carbothioamide?
N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 185.30 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 22563114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).