1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

C19H19ClN6OS2 — CID 89145714

About 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 89145714) has the molecular formula C19H19ClN6OS2 and a molecular weight of 446.99 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
• PubChem CID: 89145714
• Molecular Formula: C19H19ClN6OS2
• Molecular Weight: 446.99 g/mol
• Exact Mass: 446.08
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
• SMILES: O=C(NCc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3c2SCC3)s1
• InChI: InChI=1S/C19H19ClN6OS2/c20-13-3-1-2-12(8-13)9-22-18(27)26-19-23-10-14(29-19)4-6-21-17-16-15(5-7-28-16)24-11-25-17/h1-3,8,10-11H,4-7,9H2,(H,21,24,25)(H2,22,23,26,27)
• InChIKey: QGPWLDARBFGARY-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.99
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (CID 89145714) is 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is O=C(NCc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3c2SCC3)s1.

What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?

The InChIKey is QGPWLDARBFGARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6OS2/c20-13-3-1-2-12(8-13)9-22-18(27)26-19-23-10-14(29-19)4-6-21-17-16-15(5-7-28-16)24-11-25-17/h1-3,8,10-11H,4-7,9H2,(H,21,24,25)(H2,22,23,26,27).

What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?

1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 446.99 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-3-[5-[2-(6,7-dihydrothieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 89145714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).