ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate

C10H13N3O2S — CID 676779

IUPACethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1cccc(C)n1
InChIInChI=1S/C10H13N3O2S/c1-3-15-10(14)13-9(16)12-8-6-4-5-7(2)11-8/h4-6H,3H2,1-2H3,(H2,11,12,13,14,16)
InChIKeyKBBGEMAIBQZBMX-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.83
Rot. Bonds2

About ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate

ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate (PubChem CID 676779) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate
PubChem CID676779
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Nameethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1cccc(C)n1
InChIInChI=1S/C10H13N3O2S/c1-3-15-10(14)13-9(16)12-8-6-4-5-7(2)11-8/h4-6H,3H2,1-2H3,(H2,11,12,13,14,16)
InChIKeyKBBGEMAIBQZBMX-UHFFFAOYSA-N
XLogP1.83
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.83
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-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate (CID 676779) is ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1cccc(C)n1.
What is the InChIKey of ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate?
The InChIKey is KBBGEMAIBQZBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-3-15-10(14)13-9(16)12-8-6-4-5-7(2)11-8/h4-6H,3H2,1-2H3,(H2,11,12,13,14,16).
What are the key properties of ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate?
ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate has a molecular weight of 239.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(6-methyl-2-pyridinyl)carbamothioyl]carbamate is sourced from PubChem (CID 676779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).