1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea

C24H28N6O2S3 — CID 143741721

About 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea

1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea (PubChem CID 143741721) has the molecular formula C24H28N6O2S3 and a molecular weight of 528.73 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea.

Molecular Properties

• Compound Name: 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea
• PubChem CID: 143741721
• Molecular Formula: C24H28N6O2S3
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.14
• IUPAC Name: 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea
• SMILES: Cc1csc(SC2(c3cc(N4CCOCC4)nc(-c4ccc(NC(=S)NCCO)cc4)n3)CC2)n1
• InChI: InChI=1S/C24H28N6O2S3/c1-16-15-34-23(26-16)35-24(6-7-24)19-14-20(30-9-12-32-13-10-30)29-21(28-19)17-2-4-18(5-3-17)27-22(33)25-8-11-31/h2-5,14-15,31H,6-13H2,1H3,(H2,25,27,33)
• InChIKey: SMOLAXJKTMVGHF-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 95.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea?

The IUPAC name of 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea (CID 143741721) is 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea.

What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea?

The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea is Cc1csc(SC2(c3cc(N4CCOCC4)nc(-c4ccc(NC(=S)NCCO)cc4)n3)CC2)n1.

What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea?

The InChIKey is SMOLAXJKTMVGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S3/c1-16-15-34-23(26-16)35-24(6-7-24)19-14-20(30-9-12-32-13-10-30)29-21(28-19)17-2-4-18(5-3-17)27-22(33)25-8-11-31/h2-5,14-15,31H,6-13H2,1H3,(H2,25,27,33).

What are the key properties of 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea?

1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea has a molecular weight of 528.73 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxyethyl)-3-[4-[4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]thiourea is sourced from PubChem (CID 143741721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).