[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate

C16H16ClNO4S — CID 3000887

IUPAC[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(OC(=O)OC(C)C)c1
InChIInChI=1S/C16H16ClNO4S/c1-9(2)21-16(19)22-14-8-11(4-5-13(14)17)18-15(23)12-6-7-20-10(12)3/h4-9H,1-3H3,(H,18,23)
InChIKeyRCTIPTKUUKKGDL-UHFFFAOYSA-N
MW353.83 g/mol
LogP4.95
Rot. Bonds4

About [2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate

[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate (PubChem CID 3000887) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is [2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate.

Molecular Properties

Compound Name[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate
PubChem CID3000887
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate
SMILESCc1occc1C(=S)Nc1ccc(Cl)c(OC(=O)OC(C)C)c1
InChIInChI=1S/C16H16ClNO4S/c1-9(2)21-16(19)22-14-8-11(4-5-13(14)17)18-15(23)12-6-7-20-10(12)3/h4-9H,1-3H3,(H,18,23)
InChIKeyRCTIPTKUUKKGDL-UHFFFAOYSA-N
XLogP4.95
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate?
The IUPAC name of [2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate (CID 3000887) is [2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate.
What is the SMILES notation for [2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate?
The canonical SMILES for [2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate is Cc1occc1C(=S)Nc1ccc(Cl)c(OC(=O)OC(C)C)c1.
What is the InChIKey of [2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate?
The InChIKey is RCTIPTKUUKKGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-9(2)21-16(19)22-14-8-11(4-5-13(14)17)18-15(23)12-6-7-20-10(12)3/h4-9H,1-3H3,(H,18,23).
What are the key properties of [2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate?
[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate has a molecular weight of 353.83 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl] propan-2-yl carbonate is sourced from PubChem (CID 3000887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).