1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide

C12H20N2OS — CID 80589082

IUPAC1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide
SMILESCC1CCN(C(=O)C2(C(N)=S)CC2)C(C)C1
InChIInChI=1S/C12H20N2OS/c1-8-3-6-14(9(2)7-8)11(15)12(4-5-12)10(13)16/h8-9H,3-7H2,1-2H3,(H2,13,16)
InChIKeyIZILLYNIBMVLSB-UHFFFAOYSA-N
MW240.37 g/mol
LogP1.70
Rot. Bonds2

About 1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide

1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide (PubChem CID 80589082) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide
PubChem CID80589082
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide
SMILESCC1CCN(C(=O)C2(C(N)=S)CC2)C(C)C1
InChIInChI=1S/C12H20N2OS/c1-8-3-6-14(9(2)7-8)11(15)12(4-5-12)10(13)16/h8-9H,3-7H2,1-2H3,(H2,13,16)
InChIKeyIZILLYNIBMVLSB-UHFFFAOYSA-N
XLogP1.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 51.70
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 1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide?
The IUPAC name of 1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide (CID 80589082) is 1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for 1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide?
The canonical SMILES for 1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide is CC1CCN(C(=O)C2(C(N)=S)CC2)C(C)C1.
What is the InChIKey of 1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide?
The InChIKey is IZILLYNIBMVLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-8-3-6-14(9(2)7-8)11(15)12(4-5-12)10(13)16/h8-9H,3-7H2,1-2H3,(H2,13,16).
What are the key properties of 1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide?
1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide has a molecular weight of 240.37 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 80589082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).