1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea

C28H35N5O3S2 — CID 59508409

About 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea

1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea (PubChem CID 59508409) has the molecular formula C28H35N5O3S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea
• PubChem CID: 59508409
• Molecular Formula: C28H35N5O3S2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.22
• IUPAC Name: 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea
• SMILES: C[C@H]1COCCN1c1cc(C(C)(C)S(O)(O)c2ccccc2)nc(-c2ccc(NC(=S)NC3CC3)cc2)n1
• InChI: InChI=1S/C28H35N5O3S2/c1-19-18-36-16-15-33(19)25-17-24(28(2,3)38(34,35)23-7-5-4-6-8-23)31-26(32-25)20-9-11-21(12-10-20)29-27(37)30-22-13-14-22/h4-12,17,19,22,34-35H,13-16,18H2,1-3H3,(H2,29,30,37)/t19-/m0/s1
• InChIKey: JESAPAZOGNPXAG-IBGZPJMESA-N
• XLogP: 5.86
• TPSA: 102.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea?

The IUPAC name of 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea (CID 59508409) is 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea.

What is the SMILES notation for 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea?

The canonical SMILES for 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea is C[C@H]1COCCN1c1cc(C(C)(C)S(O)(O)c2ccccc2)nc(-c2ccc(NC(=S)NC3CC3)cc2)n1.

What is the InChIKey of 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea?

The InChIKey is JESAPAZOGNPXAG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35N5O3S2/c1-19-18-36-16-15-33(19)25-17-24(28(2,3)38(34,35)23-7-5-4-6-8-23)31-26(32-25)20-9-11-21(12-10-20)29-27(37)30-22-13-14-22/h4-12,17,19,22,34-35H,13-16,18H2,1-3H3,(H2,29,30,37)/t19-/m0/s1.

What are the key properties of 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea?

1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea has a molecular weight of 553.75 g/mol, XLogP of 5.86, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[4-[2-[dihydroxy(phenyl)-λ4-sulfanyl]propan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]thiourea is sourced from PubChem (CID 59508409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).