1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one

C19H17N5OS2 — CID 58719254

IUPAC1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one
SMILESO=C1CC(c2ccccc2)N(c2ccc(Nc3cc(=S)[nH]c(=S)[nH]3)cc2)N1
InChIInChI=1S/C19H17N5OS2/c25-17-10-15(12-4-2-1-3-5-12)24(23-17)14-8-6-13(7-9-14)20-16-11-18(26)22-19(27)21-16/h1-9,11,15H,10H2,(H,23,25)(H3,20,21,22,26,27)
InChIKeyNTITWZDGQFSMOO-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.53
Rot. Bonds4

About 1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one

1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one (PubChem CID 58719254) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one
PubChem CID58719254
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one
SMILESO=C1CC(c2ccccc2)N(c2ccc(Nc3cc(=S)[nH]c(=S)[nH]3)cc2)N1
InChIInChI=1S/C19H17N5OS2/c25-17-10-15(12-4-2-1-3-5-12)24(23-17)14-8-6-13(7-9-14)20-16-11-18(26)22-19(27)21-16/h1-9,11,15H,10H2,(H,23,25)(H3,20,21,22,26,27)
InChIKeyNTITWZDGQFSMOO-UHFFFAOYSA-N
XLogP4.53
TPSA75.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one?
The IUPAC name of 1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one (CID 58719254) is 1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one.
What is the SMILES notation for 1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one?
The canonical SMILES for 1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one is O=C1CC(c2ccccc2)N(c2ccc(Nc3cc(=S)[nH]c(=S)[nH]3)cc2)N1.
What is the InChIKey of 1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one?
The InChIKey is NTITWZDGQFSMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c25-17-10-15(12-4-2-1-3-5-12)24(23-17)14-8-6-13(7-9-14)20-16-11-18(26)22-19(27)21-16/h1-9,11,15H,10H2,(H,23,25)(H3,20,21,22,26,27).
What are the key properties of 1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one?
1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one has a molecular weight of 395.51 g/mol, XLogP of 4.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one is sourced from PubChem (CID 58719254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).