N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide

C24H30F2N2OS — CID 91448530

About N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide

N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide (PubChem CID 91448530) has the molecular formula C24H30F2N2OS and a molecular weight of 432.58 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
• PubChem CID: 91448530
• Molecular Formula: C24H30F2N2OS
• Molecular Weight: 432.58 g/mol
• Exact Mass: 432.20
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
• SMILES: CCc1ccc2c(c1)[C@@H](NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=S)CCC2
• InChI: InChI=1S/C24H30F2N2OS/c1-3-16-7-8-18-5-4-6-22(21(18)11-16)27-14-24(29)23(28-15(2)30)12-17-9-19(25)13-20(26)10-17/h7-11,13,22-24,27,29H,3-6,12,14H2,1-2H3,(H,28,30)/t22-,23?,24?/m0/s1
• InChIKey: ZGPLJKRQATXADC-BOMBAVFCSA-N
• XLogP: 4.40
• TPSA: 44.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.58
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide (CID 91448530) is N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide is CCc1ccc2c(c1)[C@@H](NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=S)CCC2.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide?

The InChIKey is ZGPLJKRQATXADC-BOMBAVFCSA-N. The full InChI is InChI=1S/C24H30F2N2OS/c1-3-16-7-8-18-5-4-6-22(21(18)11-16)27-14-24(29)23(28-15(2)30)12-17-9-19(25)13-20(26)10-17/h7-11,13,22-24,27,29H,3-6,12,14H2,1-2H3,(H,28,30)/t22-,23?,24?/m0/s1.

What are the key properties of N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide?

N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide has a molecular weight of 432.58 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide is sourced from PubChem (CID 91448530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).