1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide

C13H21N3OS — CID 71893772

IUPAC1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(C(=S)NC2CC3CCC2C3)C1
InChIInChI=1S/C13H21N3OS/c14-12(17)10-3-4-16(7-10)13(18)15-11-6-8-1-2-9(11)5-8/h8-11H,1-7H2,(H2,14,17)(H,15,18)
InChIKeyZGIRASOYFOGIHQ-UHFFFAOYSA-N
MW267.40 g/mol
LogP0.86
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide

1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide (PubChem CID 71893772) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide
PubChem CID71893772
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(C(=S)NC2CC3CCC2C3)C1
InChIInChI=1S/C13H21N3OS/c14-12(17)10-3-4-16(7-10)13(18)15-11-6-8-1-2-9(11)5-8/h8-11H,1-7H2,(H2,14,17)(H,15,18)
InChIKeyZGIRASOYFOGIHQ-UHFFFAOYSA-N
XLogP0.86
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioyl]piperazine-1-carboxylate
CID 11919231
(3R)-1-[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]pyrrolidine-3-carboxamide
CID 98763074
1-(bicyclo[2.2.1]heptane-2-carbonyl)pyrrolidine-3-carboxamide
CID 56813699
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]urea
CID 98511353
N-(2-bicyclo[2.2.1]heptanyl)pyrrolidine-1-carboxamide
CID 115641993
4-benzoyl-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18557202
N-(2-bicyclo[2.2.1]heptanyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 60675403
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexanecarboxamide
CID 124786150
1-[1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)piperidin-4-yl]-3-phenylurea
CID 48843294
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea
CID 98752058
1-(2-bicyclo[2.2.1]heptanyl)-3-piperidin-1-ylthiourea
CID 16553925
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(furan-2-carbonyl)piperazine-1-carbothioamide
CID 18558127

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide (CID 71893772) is 1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide is NC(=O)C1CCN(C(=S)NC2CC3CCC2C3)C1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide?
The InChIKey is ZGIRASOYFOGIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c14-12(17)10-3-4-16(7-10)13(18)15-11-6-8-1-2-9(11)5-8/h8-11H,1-7H2,(H2,14,17)(H,15,18).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide?
1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide has a molecular weight of 267.40 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylcarbamothioyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 71893772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).