5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H17N5O2S2 — CID 11004386

IUPAC5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1nnc(NCC2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)s1
InChIInChI=1S/C20H17N5O2S2/c1-13-22-23-19(29-13)21-12-16-17(26)24(14-8-4-2-5-9-14)20(28)25(18(16)27)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,21,23)
InChIKeyPAWCAVWWZJFRKJ-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.24
Rot. Bonds5

About 5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 11004386) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID11004386
Molecular FormulaC20H17N5O2S2
Molecular Weight423.52 g/mol
Exact Mass423.08
IUPAC Name5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1nnc(NCC2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)s1
InChIInChI=1S/C20H17N5O2S2/c1-13-22-23-19(29-13)21-12-16-17(26)24(14-8-4-2-5-9-14)20(28)25(18(16)27)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,21,23)
InChIKeyPAWCAVWWZJFRKJ-UHFFFAOYSA-N
XLogP3.24
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 11004386) is 5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1nnc(NCC2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)s1.
What is the InChIKey of 5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PAWCAVWWZJFRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c1-13-22-23-19(29-13)21-12-16-17(26)24(14-8-4-2-5-9-14)20(28)25(18(16)27)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,21,23).
What are the key properties of 5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 423.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 11004386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).