S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate

C18H18N4O3S2 — CID 56576564

About S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate

S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56576564) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

• Compound Name: S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
• PubChem CID: 56576564
• Molecular Formula: C18H18N4O3S2
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.08
• IUPAC Name: S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
• SMILES: Cc1c(C(=O)Nc2ccccc2SC(=O)N(C)C)sc2ncn(C)c(=O)c12
• InChI: InChI=1S/C18H18N4O3S2/c1-10-13-16(19-9-22(4)17(13)24)27-14(10)15(23)20-11-7-5-6-8-12(11)26-18(25)21(2)3/h5-9H,1-4H3,(H,20,23)
• InChIKey: HMRHKPXSAVRFMG-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?

The IUPAC name of S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate (CID 56576564) is S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate.

What is the SMILES notation for S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?

The canonical SMILES for S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate is Cc1c(C(=O)Nc2ccccc2SC(=O)N(C)C)sc2ncn(C)c(=O)c12.

What is the InChIKey of S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?

The InChIKey is HMRHKPXSAVRFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-10-13-16(19-9-22(4)17(13)24)27-14(10)15(23)20-11-7-5-6-8-12(11)26-18(25)21(2)3/h5-9H,1-4H3,(H,20,23).

What are the key properties of S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?

S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 402.50 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56576564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).