2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate

C12H16N4O2S — CID 83204822

IUPAC2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C12H16N4O2S/c13-10(19)8-6-7-2-1-3-9(7)16-11(8)15-4-5-18-12(14)17/h6H,1-5H2,(H2,13,19)(H2,14,17)(H,15,16)
InChIKeyWEIDMBUPGAMBJJ-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.71
Rot. Bonds5

About 2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate

2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate (PubChem CID 83204822) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate
PubChem CID83204822
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate
SMILESNC(=O)OCCNc1nc2c(cc1C(N)=S)CCC2
InChIInChI=1S/C12H16N4O2S/c13-10(19)8-6-7-2-1-3-9(7)16-11(8)15-4-5-18-12(14)17/h6H,1-5H2,(H2,13,19)(H2,14,17)(H,15,16)
InChIKeyWEIDMBUPGAMBJJ-UHFFFAOYSA-N
XLogP0.71
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate?
The IUPAC name of 2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate (CID 83204822) is 2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate?
The canonical SMILES for 2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate is NC(=O)OCCNc1nc2c(cc1C(N)=S)CCC2.
What is the InChIKey of 2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate?
The InChIKey is WEIDMBUPGAMBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c13-10(19)8-6-7-2-1-3-9(7)16-11(8)15-4-5-18-12(14)17/h6H,1-5H2,(H2,13,19)(H2,14,17)(H,15,16).
What are the key properties of 2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate?
2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate has a molecular weight of 280.35 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]ethyl carbamate is sourced from PubChem (CID 83204822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).