N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide

C17H23N3O2S — CID 18558127

IUPACN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(c1ccco1)N1CCN(C(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H23N3O2S/c21-16(15-2-1-9-22-15)19-5-7-20(8-6-19)17(23)18-14-11-12-3-4-13(14)10-12/h1-2,9,12-14H,3-8,10-11H2,(H,18,23)/t12-,13-,14-/m1/s1
InChIKeyQMVGBTHMAMOUMG-MGPQQGTHSA-N
MW333.46 g/mol
LogP2.10
Rot. Bonds2

About N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide

N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 18558127) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
PubChem CID18558127
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(c1ccco1)N1CCN(C(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H23N3O2S/c21-16(15-2-1-9-22-15)19-5-7-20(8-6-19)17(23)18-14-11-12-3-4-13(14)10-12/h1-2,9,12-14H,3-8,10-11H2,(H,18,23)/t12-,13-,14-/m1/s1
InChIKeyQMVGBTHMAMOUMG-MGPQQGTHSA-N
XLogP2.10
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide with MolForge

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Related Compounds

N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 2474654
[4-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 7262090
N-benzhydryl-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 3573724
N'-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168353
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 11919112
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18558133
1-cyclopropyl-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]urea
CID 112994619
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11920739
[4-(cycloheptylamino)piperidin-1-yl]-(furan-2-yl)methanone
CID 71896264
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 6461144
cyclobutyl-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 113005207
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 129420752

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide (CID 18558127) is N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide is O=C(c1ccco1)N1CCN(C(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is QMVGBTHMAMOUMG-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H23N3O2S/c21-16(15-2-1-9-22-15)19-5-7-20(8-6-19)17(23)18-14-11-12-3-4-13(14)10-12/h1-2,9,12-14H,3-8,10-11H2,(H,18,23)/t12-,13-,14-/m1/s1.
What are the key properties of N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 333.46 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 18558127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).