N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide

C20H18N4O3S2 — CID 19026216

IUPACN-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide
SMILESCC(C(=O)NCCNC(=O)c1cc(N=C=S)cc(N=C=S)c1)c1cccc(O)c1
InChIInChI=1S/C20H18N4O3S2/c1-13(14-3-2-4-18(25)9-14)19(26)21-5-6-22-20(27)15-7-16(23-11-28)10-17(8-15)24-12-29/h2-4,7-10,13,25H,5-6H2,1H3,(H,21,26)(H,22,27)
InChIKeyIQOPFHSGYQHWJC-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.51
Rot. Bonds8

About N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide

N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide (PubChem CID 19026216) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide.

Molecular Properties

Compound NameN-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide
PubChem CID19026216
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC NameN-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide
SMILESCC(C(=O)NCCNC(=O)c1cc(N=C=S)cc(N=C=S)c1)c1cccc(O)c1
InChIInChI=1S/C20H18N4O3S2/c1-13(14-3-2-4-18(25)9-14)19(26)21-5-6-22-20(27)15-7-16(23-11-28)10-17(8-15)24-12-29/h2-4,7-10,13,25H,5-6H2,1H3,(H,21,26)(H,22,27)
InChIKeyIQOPFHSGYQHWJC-UHFFFAOYSA-N
XLogP3.51
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide?
The IUPAC name of N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide (CID 19026216) is N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide.
What is the SMILES notation for N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide?
The canonical SMILES for N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide is CC(C(=O)NCCNC(=O)c1cc(N=C=S)cc(N=C=S)c1)c1cccc(O)c1.
What is the InChIKey of N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide?
The InChIKey is IQOPFHSGYQHWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-13(14-3-2-4-18(25)9-14)19(26)21-5-6-22-20(27)15-7-16(23-11-28)10-17(8-15)24-12-29/h2-4,7-10,13,25H,5-6H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide?
N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide has a molecular weight of 426.52 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-hydroxyphenyl)propanoylamino]ethyl]-3,5-diisothiocyanatobenzamide is sourced from PubChem (CID 19026216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).