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

C13H20N4OS — CID 106096792

IUPAC3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide
SMILESCc1cc(C)c(C(N)=S)c(NC(C)(C)CC(N)=O)n1
InChIInChI=1S/C13H20N4OS/c1-7-5-8(2)16-12(10(7)11(15)19)17-13(3,4)6-9(14)18/h5H,6H2,1-4H3,(H2,14,18)(H2,15,19)(H,16,17)
InChIKeyHUTGKMORMPRDEN-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.40
Rot. Bonds5

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

3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide (PubChem CID 106096792) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide
PubChem CID106096792
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide
SMILESCc1cc(C)c(C(N)=S)c(NC(C)(C)CC(N)=O)n1
InChIInChI=1S/C13H20N4OS/c1-7-5-8(2)16-12(10(7)11(15)19)17-13(3,4)6-9(14)18/h5H,6H2,1-4H3,(H2,14,18)(H2,15,19)(H,16,17)
InChIKeyHUTGKMORMPRDEN-UHFFFAOYSA-N
XLogP1.40
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.40
H-Bond Donors ≤ 53
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 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide?
The IUPAC name of 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide (CID 106096792) is 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide.
What is the SMILES notation for 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide?
The canonical SMILES for 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide is Cc1cc(C)c(C(N)=S)c(NC(C)(C)CC(N)=O)n1.
What is the InChIKey of 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide?
The InChIKey is HUTGKMORMPRDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-7-5-8(2)16-12(10(7)11(15)19)17-13(3,4)6-9(14)18/h5H,6H2,1-4H3,(H2,14,18)(H2,15,19)(H,16,17).
What are the key properties of 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide?
3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide has a molecular weight of 280.40 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide is sourced from PubChem (CID 106096792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).