O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate

C19H19BrN2O4S2 — CID 173043191

IUPACO-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate
SMILESCOC(N)=S.Cc1ccc(OC(N)=S)c(C(=O)C=C(O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrNO3S.C2H5NOS/c1-10-2-7-16(22-17(19)23)13(8-10)15(21)9-14(20)11-3-5-12(18)6-4-11;1-4-2(3)5/h2-9,20H,1H3,(H2,19,23);1H3,(H2,3,5)
InChIKeyCLDJHXGSIKVGGY-UHFFFAOYSA-N
MW483.41 g/mol
LogP4.04
Rot. Bonds4

About O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate

O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate (PubChem CID 173043191) has the molecular formula C19H19BrN2O4S2 and a molecular weight of 483.41 g/mol. Its IUPAC name is O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate.

Molecular Properties

Compound NameO-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate
PubChem CID173043191
Molecular FormulaC19H19BrN2O4S2
Molecular Weight483.41 g/mol
Exact Mass482.00
IUPAC NameO-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate
SMILESCOC(N)=S.Cc1ccc(OC(N)=S)c(C(=O)C=C(O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrNO3S.C2H5NOS/c1-10-2-7-16(22-17(19)23)13(8-10)15(21)9-14(20)11-3-5-12(18)6-4-11;1-4-2(3)5/h2-9,20H,1H3,(H2,19,23);1H3,(H2,3,5)
InChIKeyCLDJHXGSIKVGGY-UHFFFAOYSA-N
XLogP4.04
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate?
The IUPAC name of O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate (CID 173043191) is O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate.
What is the SMILES notation for O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate?
The canonical SMILES for O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate is COC(N)=S.Cc1ccc(OC(N)=S)c(C(=O)C=C(O)c2ccc(Br)cc2)c1.
What is the InChIKey of O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate?
The InChIKey is CLDJHXGSIKVGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S.C2H5NOS/c1-10-2-7-16(22-17(19)23)13(8-10)15(21)9-14(20)11-3-5-12(18)6-4-11;1-4-2(3)5/h2-9,20H,1H3,(H2,19,23);1H3,(H2,3,5).
What are the key properties of O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate?
O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate has a molecular weight of 483.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[3-(4-bromophenyl)-3-hydroxyprop-2-enoyl]-4-methylphenyl] carbamothioate;O-methyl carbamothioate is sourced from PubChem (CID 173043191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).