1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide

C13H21N3OS — CID 80589211

IUPAC1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCN(C3CC3)CC2)CCC1
InChIInChI=1S/C13H21N3OS/c14-11(18)13(4-1-5-13)12(17)16-8-6-15(7-9-16)10-2-3-10/h10H,1-9H2,(H2,14,18)
InChIKeySDDIMHIQEHZKKH-UHFFFAOYSA-N
MW267.40 g/mol
LogP0.75
Rot. Bonds3

About 1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide

1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide (PubChem CID 80589211) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
PubChem CID80589211
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCN(C3CC3)CC2)CCC1
InChIInChI=1S/C13H21N3OS/c14-11(18)13(4-1-5-13)12(17)16-8-6-15(7-9-16)10-2-3-10/h10H,1-9H2,(H2,14,18)
InChIKeySDDIMHIQEHZKKH-UHFFFAOYSA-N
XLogP0.75
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 50.75
H-Bond Donors ≤ 51
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 1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
The IUPAC name of 1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide (CID 80589211) is 1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide is NC(=S)C1(C(=O)N2CCN(C3CC3)CC2)CCC1.
What is the InChIKey of 1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
The InChIKey is SDDIMHIQEHZKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c14-11(18)13(4-1-5-13)12(17)16-8-6-15(7-9-16)10-2-3-10/h10H,1-9H2,(H2,14,18).
What are the key properties of 1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide?
1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide has a molecular weight of 267.40 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 80589211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).