1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea

C23H28ClN3O2S — CID 167147932

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea (PubChem CID 167147932) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea.

Molecular Properties

• Compound Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
• PubChem CID: 167147932
• Molecular Formula: C23H28ClN3O2S
• Molecular Weight: 446.02 g/mol
• Exact Mass: 445.16
• IUPAC Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea
• SMILES: CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NSc1cc(C#N)cc(C(C)(C)O)c1
• InChI: InChI=1S/C23H28ClN3O2S/c1-13(2)19-10-17(24)11-20(14(3)4)21(19)26-22(28)27-30-18-8-15(12-25)7-16(9-18)23(5,6)29/h7-11,13-14,29H,1-6H3,(H2,26,27,28)
• InChIKey: ZPJHJSBHIXFTGA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 85.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.02
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea?

The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea (CID 167147932) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea.

What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea?

The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea is CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NSc1cc(C#N)cc(C(C)(C)O)c1.

What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea?

The InChIKey is ZPJHJSBHIXFTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-13(2)19-10-17(24)11-20(14(3)4)21(19)26-22(28)27-30-18-8-15(12-25)7-16(9-18)23(5,6)29/h7-11,13-14,29H,1-6H3,(H2,26,27,28).

What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea?

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea has a molecular weight of 446.02 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]sulfanylurea is sourced from PubChem (CID 167147932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).