ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate

C12H14BrN3O2S — CID 86656220

IUPACethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ncc(C2CC2)cc1Br
InChIInChI=1S/C12H14BrN3O2S/c1-2-18-12(17)16-11(19)15-10-9(13)5-8(6-14-10)7-3-4-7/h5-7H,2-4H2,1H3,(H2,14,15,16,17,19)
InChIKeyCGLKHJCETAZGLQ-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.16
Rot. Bonds3

About ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate

ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate (PubChem CID 86656220) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate
PubChem CID86656220
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Nameethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ncc(C2CC2)cc1Br
InChIInChI=1S/C12H14BrN3O2S/c1-2-18-12(17)16-11(19)15-10-9(13)5-8(6-14-10)7-3-4-7/h5-7H,2-4H2,1H3,(H2,14,15,16,17,19)
InChIKeyCGLKHJCETAZGLQ-UHFFFAOYSA-N
XLogP3.16
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate (CID 86656220) is ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1ncc(C2CC2)cc1Br.
What is the InChIKey of ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate?
The InChIKey is CGLKHJCETAZGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-2-18-12(17)16-11(19)15-10-9(13)5-8(6-14-10)7-3-4-7/h5-7H,2-4H2,1H3,(H2,14,15,16,17,19).
What are the key properties of ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate?
ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate has a molecular weight of 344.23 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3-bromo-5-cyclopropyl-2-pyridinyl)carbamothioyl]carbamate is sourced from PubChem (CID 86656220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).