[4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate

C21H22N4S2 — CID 21012087

About [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate

[4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate (PubChem CID 21012087) has the molecular formula C21H22N4S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate.

Molecular Properties

• Compound Name: [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate
• PubChem CID: 21012087
• Molecular Formula: C21H22N4S2
• Molecular Weight: 394.57 g/mol
• Exact Mass: 394.13
• IUPAC Name: [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate
• SMILES: CC(C)(C)C1CCc2c(sc3ncnc(Nc4ccc(SC#N)cc4)c23)C1
• InChI: InChI=1S/C21H22N4S2/c1-21(2,3)13-4-9-16-17(10-13)27-20-18(16)19(23-12-24-20)25-14-5-7-15(8-6-14)26-11-22/h5-8,12-13H,4,9-10H2,1-3H3,(H,23,24,25)
• InChIKey: YUTJZSDDPHJSAV-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.57
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate?

The IUPAC name of [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate (CID 21012087) is [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate.

What is the SMILES notation for [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate?

The canonical SMILES for [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate is CC(C)(C)C1CCc2c(sc3ncnc(Nc4ccc(SC#N)cc4)c23)C1.

What is the InChIKey of [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate?

The InChIKey is YUTJZSDDPHJSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S2/c1-21(2,3)13-4-9-16-17(10-13)27-20-18(16)19(23-12-24-20)25-14-5-7-15(8-6-14)26-11-22/h5-8,12-13H,4,9-10H2,1-3H3,(H,23,24,25).

What are the key properties of [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate?

[4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate has a molecular weight of 394.57 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate is sourced from PubChem (CID 21012087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).