1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide

C14H25N3OS — CID 80589264

IUPAC1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESCC(C)CN1CCN(C(=O)C2(C(N)=S)CCC2)CC1
InChIInChI=1S/C14H25N3OS/c1-11(2)10-16-6-8-17(9-7-16)13(18)14(12(15)19)4-3-5-14/h11H,3-10H2,1-2H3,(H2,15,19)
InChIKeyKWNYBMUHRBGVKC-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.24
Rot. Bonds4

About 1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide

1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide (PubChem CID 80589264) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
PubChem CID80589264
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESCC(C)CN1CCN(C(=O)C2(C(N)=S)CCC2)CC1
InChIInChI=1S/C14H25N3OS/c1-11(2)10-16-6-8-17(9-7-16)13(18)14(12(15)19)4-3-5-14/h11H,3-10H2,1-2H3,(H2,15,19)
InChIKeyKWNYBMUHRBGVKC-UHFFFAOYSA-N
XLogP1.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.24
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-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
The IUPAC name of 1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide (CID 80589264) is 1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
The canonical SMILES for 1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide is CC(C)CN1CCN(C(=O)C2(C(N)=S)CCC2)CC1.
What is the InChIKey of 1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
The InChIKey is KWNYBMUHRBGVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-11(2)10-16-6-8-17(9-7-16)13(18)14(12(15)19)4-3-5-14/h11H,3-10H2,1-2H3,(H2,15,19).
What are the key properties of 1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide has a molecular weight of 283.44 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide is sourced from PubChem (CID 80589264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).