9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate

C26H24N2O2S — CID 170492239

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate
SMILESNC(=S)c1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H24N2O2S/c27-25(31)19-10-7-9-18(16-19)8-5-6-15-28-26(29)30-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-5,7-14,16,24H,6,15,17H2,(H2,27,31)(H,28,29)
InChIKeyJMGQURZUSWMREX-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.26
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate (PubChem CID 170492239) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate
PubChem CID170492239
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate
SMILESNC(=S)c1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H24N2O2S/c27-25(31)19-10-7-9-18(16-19)8-5-6-15-28-26(29)30-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-5,7-14,16,24H,6,15,17H2,(H2,27,31)(H,28,29)
InChIKeyJMGQURZUSWMREX-UHFFFAOYSA-N
XLogP5.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate
CID 170492924
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-enyl]carbamate
CID 170491949
9H-fluoren-9-ylmethyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170492410
9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
CID 170492324
9H-fluoren-9-ylmethyl N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)but-3-enyl]carbamate
CID 170491745
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-3,5-dimethylphenyl)but-3-enyl]carbamate
CID 170492162
9H-fluoren-9-ylmethyl N-[4-(3-ethylsulfanylphenyl)but-3-enyl]carbamate
CID 170492054
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]phenyl]cyclopropane-1-carboxylic acid
CID 170493030
9H-fluoren-9-ylmethyl N-[4-(4-amino-3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170492308
9H-fluoren-9-ylmethyl N-[4-(3-cyano-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170492335
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-[4-(4-fluorophenyl)but-3-enyl]carbamate
CID 170491648

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate (CID 170492239) is 9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate is NC(=S)c1cccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate?
The InChIKey is JMGQURZUSWMREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c27-25(31)19-10-7-9-18(16-19)8-5-6-15-28-26(29)30-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-5,7-14,16,24H,6,15,17H2,(H2,27,31)(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate has a molecular weight of 428.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).