9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate

C25H21ClN2O4S — CID 170834592

IUPAC9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(N=C=S)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21ClN2O4S/c26-21-11-15(9-10-22(21)28-14-33)24(30)23(29)12-27-25(31)32-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,23-24,29-30H,12-13H2,(H,27,31)
InChIKeyCCESYGHCAIJKBY-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.01
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170834592) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170834592
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1ccc(N=C=S)c(Cl)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21ClN2O4S/c26-21-11-15(9-10-22(21)28-14-33)24(30)23(29)12-27-25(31)32-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,23-24,29-30H,12-13H2,(H,27,31)
InChIKeyCCESYGHCAIJKBY-UHFFFAOYSA-N
XLogP5.01
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.01
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-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate
CID 170834186
9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833770
9H-fluoren-9-ylmethyl N-[3-(3,4-diaminophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833851
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834495
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755
9H-fluoren-9-ylmethyl N-[3-(3-amino-5-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833868
9H-fluoren-9-ylmethyl N-[3-(3-amino-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833963
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833941
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834142
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-fluorophenyl]acetic acid
CID 170834715
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-iodophenyl)propyl]carbamate
CID 170835442
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]carbamate
CID 170834917

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate (CID 170834592) is 9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1ccc(N=C=S)c(Cl)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is CCESYGHCAIJKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c26-21-11-15(9-10-22(21)28-14-33)24(30)23(29)12-27-25(31)32-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20,23-24,29-30H,12-13H2,(H,27,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 480.97 g/mol, XLogP of 5.01, 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-[3-(3-chloro-4-isothiocyanatophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170834592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).