N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

C16H23N5S — CID 4968180

IUPACN-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESS=C(NC1CC2CCC1C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H23N5S/c22-16(19-14-11-12-2-3-13(14)10-12)21-8-6-20(7-9-21)15-17-4-1-5-18-15/h1,4-5,12-14H,2-3,6-11H2,(H,19,22)
InChIKeyFSRZQVBKGFMZNG-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.66
Rot. Bonds2

About N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 4968180) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID4968180
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESS=C(NC1CC2CCC1C2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H23N5S/c22-16(19-14-11-12-2-3-13(14)10-12)21-8-6-20(7-9-21)15-17-4-1-5-18-15/h1,4-5,12-14H,2-3,6-11H2,(H,19,22)
InChIKeyFSRZQVBKGFMZNG-UHFFFAOYSA-N
XLogP1.66
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227148
N-(2-bicyclo[2.2.1]heptanyl)-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 58227179
N-(2-bicyclo[2.2.1]heptanyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 58227260
N-cyclohexyl-4-(2-pyrimidinyl)-1-piperazinecarbothioamide
CID 2206788
2-[4-(2-Bicyclo[2.2.1]heptanyl)piperazin-1-yl]pyrimidine
CID 11601325
N-cyclopentyl-4-(2-pyrimidinyl)-1-piperazinecarbothioamide
CID 895362
Bicyclo[2.2.1]hept-2-yl-(4-piperazin-1-yl-pyrimidin-2-yl)-amine
CID 58227114
N~2~-[1-(cyclohexylmethyl)-3-piperidinyl]-2,4-pyrimidinediamine
CID 70748758
{(1R)-1-cyclohexylmethyl-2-[4-(pyrimidin-2-yl)-piperazin-1-yl]-ethyl}-amine
CID 12052820
2-[4-[(2-cyclohexyl-4,5-dihydro-1H-imidazol-5-yl)methyl]piperazin-1-yl]pyrimidine
CID 54276505
4-[(3S)-3-aminopyrrolidin-1-yl]-N-(2-bicyclo[2.2.1]heptanyl)pyrimidin-2-amine
CID 58227090
4-(3-aminoazetidin-1-yl)-N-(2-bicyclo[2.2.1]heptanyl)pyrimidin-2-amine
CID 58227118

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 4968180) is N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is S=C(NC1CC2CCC1C2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is FSRZQVBKGFMZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c22-16(19-14-11-12-2-3-13(14)10-12)21-8-6-20(7-9-21)15-17-4-1-5-18-15/h1,4-5,12-14H,2-3,6-11H2,(H,19,22).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 317.46 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 4968180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).