S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate

C29H25NOS — CID 121298312

IUPACS-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate
SMILESO=C(SCC1c2ccccc2-c2ccccc21)c1cccc(NCCc2ccccc2)c1
InChIInChI=1S/C29H25NOS/c31-29(22-11-8-12-23(19-22)30-18-17-21-9-2-1-3-10-21)32-20-28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28/h1-16,19,28,30H,17-18,20H2
InChIKeyLDHCHSKBRGAWSU-UHFFFAOYSA-N
MW435.59 g/mol
LogP7.03
Rot. Bonds7

About S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate

S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate (PubChem CID 121298312) has the molecular formula C29H25NOS and a molecular weight of 435.59 g/mol. Its IUPAC name is S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate.

Molecular Properties

Compound NameS-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate
PubChem CID121298312
Molecular FormulaC29H25NOS
Molecular Weight435.59 g/mol
Exact Mass435.17
IUPAC NameS-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate
SMILESO=C(SCC1c2ccccc2-c2ccccc21)c1cccc(NCCc2ccccc2)c1
InChIInChI=1S/C29H25NOS/c31-29(22-11-8-12-23(19-22)30-18-17-21-9-2-1-3-10-21)32-20-28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28/h1-16,19,28,30H,17-18,20H2
InChIKeyLDHCHSKBRGAWSU-UHFFFAOYSA-N
XLogP7.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(2-phenylethylamino)phenol
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3-(3-phenylpropylamino)-N-propylbenzamide
CID 78885469
2-[3-(2-phenylethylamino)phenoxy]acetamide
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3-(3-acetylanilino)-N-(3-phenylpropyl)propanamide
CID 109030863
3-(difluoromethoxy)-N-(2-phenylethyl)aniline
CID 43698801
2-[3-(4-methylpiperidine-1-carbonyl)anilino]-N-(2-phenylethyl)acetamide
CID 54843363

Frequently Asked Questions

What is the IUPAC name of S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate?
The IUPAC name of S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate (CID 121298312) is S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate.
What is the SMILES notation for S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate?
The canonical SMILES for S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate is O=C(SCC1c2ccccc2-c2ccccc21)c1cccc(NCCc2ccccc2)c1.
What is the InChIKey of S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate?
The InChIKey is LDHCHSKBRGAWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NOS/c31-29(22-11-8-12-23(19-22)30-18-17-21-9-2-1-3-10-21)32-20-28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28/h1-16,19,28,30H,17-18,20H2.
What are the key properties of S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate?
S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate has a molecular weight of 435.59 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(9H-fluoren-9-ylmethyl) 3-(2-phenylethylamino)benzenecarbothioate is sourced from PubChem (CID 121298312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).