9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate

C25H22N2O4S — CID 170834186

IUPAC9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate
SMILESO=C(NCC(O)C(O)c1cccc(N=C=S)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O4S/c28-23(24(29)16-6-5-7-17(12-16)27-15-32)13-26-25(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22-24,28-29H,13-14H2,(H,26,30)
InChIKeyCTDKGOXOAJUJHA-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.35
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate

9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate (PubChem CID 170834186) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate
PubChem CID170834186
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate
SMILESO=C(NCC(O)C(O)c1cccc(N=C=S)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O4S/c28-23(24(29)16-6-5-7-17(12-16)27-15-32)13-26-25(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22-24,28-29H,13-14H2,(H,26,30)
InChIKeyCTDKGOXOAJUJHA-UHFFFAOYSA-N
XLogP4.35
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834592
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-phenylphenyl)propyl]carbamate
CID 170834973
9H-fluoren-9-ylmethyl N-[3-(3,4-diaminophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833851
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755
methyl 2-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]phenyl]acetate
CID 170834742
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833941
9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833770
9H-fluoren-9-ylmethyl N-[3-(3-amino-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833963
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]acetic acid
CID 170834715
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834142
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propyl]carbamate
CID 170834000
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]carbamate
CID 170835123

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate (CID 170834186) is 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate is O=C(NCC(O)C(O)c1cccc(N=C=S)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate?
The InChIKey is CTDKGOXOAJUJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c28-23(24(29)16-6-5-7-17(12-16)27-15-32)13-26-25(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22-24,28-29H,13-14H2,(H,26,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate?
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate has a molecular weight of 446.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate is sourced from PubChem (CID 170834186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).