2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide

C12H17N5O2S — CID 81054071

IUPAC2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide
SMILESCc1cc(N(CC(N)=O)CC(N)=O)c(C(N)=S)c(C)n1
InChIInChI=1S/C12H17N5O2S/c1-6-3-8(11(12(15)20)7(2)16-6)17(4-9(13)18)5-10(14)19/h3H,4-5H2,1-2H3,(H2,13,18)(H2,14,19)(H2,15,20)
InChIKeyPGRYIXRBTLEZHO-UHFFFAOYSA-N
MW295.37 g/mol
LogP-0.89
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide

2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide (PubChem CID 81054071) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide
PubChem CID81054071
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide
SMILESCc1cc(N(CC(N)=O)CC(N)=O)c(C(N)=S)c(C)n1
InChIInChI=1S/C12H17N5O2S/c1-6-3-8(11(12(15)20)7(2)16-6)17(4-9(13)18)5-10(14)19/h3H,4-5H2,1-2H3,(H2,13,18)(H2,14,19)(H2,15,20)
InChIKeyPGRYIXRBTLEZHO-UHFFFAOYSA-N
XLogP-0.89
TPSA128.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide (CID 81054071) is 2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide is Cc1cc(N(CC(N)=O)CC(N)=O)c(C(N)=S)c(C)n1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide?
The InChIKey is PGRYIXRBTLEZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-6-3-8(11(12(15)20)7(2)16-6)17(4-9(13)18)5-10(14)19/h3H,4-5H2,1-2H3,(H2,13,18)(H2,14,19)(H2,15,20).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide?
2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide has a molecular weight of 295.37 g/mol, XLogP of -0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(3-carbamothioyl-2,6-dimethyl-4-pyridinyl)amino]acetamide is sourced from PubChem (CID 81054071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).