N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide

C16H30N4S — CID 60675403

IUPACN-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
SMILESCN(C)CCN1CCN(C(=S)NC2CC3CCC2C3)CC1
InChIInChI=1S/C16H30N4S/c1-18(2)5-6-19-7-9-20(10-8-19)16(21)17-15-12-13-3-4-14(15)11-13/h13-15H,3-12H2,1-2H3,(H,17,21)
InChIKeyPXVAJKDMGFYSIQ-UHFFFAOYSA-N
MW310.51 g/mol
LogP1.23
Rot. Bonds4

About N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide

N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide (PubChem CID 60675403) has the molecular formula C16H30N4S and a molecular weight of 310.51 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
PubChem CID60675403
Molecular FormulaC16H30N4S
Molecular Weight310.51 g/mol
Exact Mass310.22
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
SMILESCN(C)CCN1CCN(C(=S)NC2CC3CCC2C3)CC1
InChIInChI=1S/C16H30N4S/c1-18(2)5-6-19-7-9-20(10-8-19)16(21)17-15-12-13-3-4-14(15)11-13/h13-15H,3-12H2,1-2H3,(H,17,21)
InChIKeyPXVAJKDMGFYSIQ-UHFFFAOYSA-N
XLogP1.23
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 51.23
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 N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide (CID 60675403) is N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide is CN(C)CCN1CCN(C(=S)NC2CC3CCC2C3)CC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
The InChIKey is PXVAJKDMGFYSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4S/c1-18(2)5-6-19-7-9-20(10-8-19)16(21)17-15-12-13-3-4-14(15)11-13/h13-15H,3-12H2,1-2H3,(H,17,21).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide?
N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide has a molecular weight of 310.51 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 60675403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).