methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate

C34H30N2O3S2 — CID 19918048

IUPACmethyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate
SMILESCSC(=S)NCc1cc(=O)c(OC(c2ccccc2)c2ccccc2)cn1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30N2O3S2/c1-41-34(40)35-23-29-22-30(37)31(38-32(25-14-6-2-7-15-25)26-16-8-3-9-17-26)24-36(29)39-33(27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22,24,32-33H,23H2,1H3,(H,35,40)
InChIKeySXSDPBVIFBHJOS-UHFFFAOYSA-N
MW578.76 g/mol
LogP6.97
Rot. Bonds10

About methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate

methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate (PubChem CID 19918048) has the molecular formula C34H30N2O3S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate
PubChem CID19918048
Molecular FormulaC34H30N2O3S2
Molecular Weight578.76 g/mol
Exact Mass578.17
IUPAC Namemethyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate
SMILESCSC(=S)NCc1cc(=O)c(OC(c2ccccc2)c2ccccc2)cn1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30N2O3S2/c1-41-34(40)35-23-29-22-30(37)31(38-32(25-14-6-2-7-15-25)26-16-8-3-9-17-26)24-36(29)39-33(27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22,24,32-33H,23H2,1H3,(H,35,40)
InChIKeySXSDPBVIFBHJOS-UHFFFAOYSA-N
XLogP6.97
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate?
The IUPAC name of methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate (CID 19918048) is methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate.
What is the SMILES notation for methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate?
The canonical SMILES for methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate is CSC(=S)NCc1cc(=O)c(OC(c2ccccc2)c2ccccc2)cn1OC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate?
The InChIKey is SXSDPBVIFBHJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O3S2/c1-41-34(40)35-23-29-22-30(37)31(38-32(25-14-6-2-7-15-25)26-16-8-3-9-17-26)24-36(29)39-33(27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-22,24,32-33H,23H2,1H3,(H,35,40).
What are the key properties of methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate?
methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate has a molecular weight of 578.76 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1,5-dibenzhydryloxy-4-oxo-2-pyridinyl)methyl]carbamodithioate is sourced from PubChem (CID 19918048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).