3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea

C19H19N5O3S2 — CID 154834382

About 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea

3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea (PubChem CID 154834382) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea.

Molecular Properties

• Compound Name: 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea
• PubChem CID: 154834382
• Molecular Formula: C19H19N5O3S2
• Molecular Weight: 429.53 g/mol
• Exact Mass: 429.09
• IUPAC Name: 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea
• SMILES: CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)Nc1nc2ccc(OC)cc2s1
• InChI: InChI=1S/C19H19N5O3S2/c1-3-7-24(10-15-20-13-6-8-28-16(13)17(25)22-15)19(26)23-18-21-12-5-4-11(27-2)9-14(12)29-18/h4-6,8-9H,3,7,10H2,1-2H3,(H,20,22,25)(H,21,23,26)
• InChIKey: KJAWKCYBNCLHEI-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea?

The IUPAC name of 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea (CID 154834382) is 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea.

What is the SMILES notation for 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea?

The canonical SMILES for 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea is CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)Nc1nc2ccc(OC)cc2s1.

What is the InChIKey of 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea?

The InChIKey is KJAWKCYBNCLHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-3-7-24(10-15-20-13-6-8-28-16(13)17(25)22-15)19(26)23-18-21-12-5-4-11(27-2)9-14(12)29-18/h4-6,8-9H,3,7,10H2,1-2H3,(H,20,22,25)(H,21,23,26).

What are the key properties of 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea?

3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea has a molecular weight of 429.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea is sourced from PubChem (CID 154834382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).