1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

C16H19N5O2S3 — CID 22104386

IUPAC1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(Nc1n[nH]c(=S)s1)NC(Cc1ccccc1)C(=O)N1CCSCC1
InChIInChI=1S/C16H19N5O2S3/c22-13(21-6-8-25-9-7-21)12(10-11-4-2-1-3-5-11)17-14(23)18-15-19-20-16(24)26-15/h1-5,12H,6-10H2,(H,20,24)(H2,17,18,19,23)
InChIKeyKKYNARPBLCWYRS-UHFFFAOYSA-N
MW409.56 g/mol
LogP2.51
Rot. Bonds5

About 1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea

1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (PubChem CID 22104386) has the molecular formula C16H19N5O2S3 and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
PubChem CID22104386
Molecular FormulaC16H19N5O2S3
Molecular Weight409.56 g/mol
Exact Mass409.07
IUPAC Name1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
SMILESO=C(Nc1n[nH]c(=S)s1)NC(Cc1ccccc1)C(=O)N1CCSCC1
InChIInChI=1S/C16H19N5O2S3/c22-13(21-6-8-25-9-7-21)12(10-11-4-2-1-3-5-11)17-14(23)18-15-19-20-16(24)26-15/h1-5,12H,6-10H2,(H,20,24)(H2,17,18,19,23)
InChIKeyKKYNARPBLCWYRS-UHFFFAOYSA-N
XLogP2.51
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea (CID 22104386) is 1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is O=C(Nc1n[nH]c(=S)s1)NC(Cc1ccccc1)C(=O)N1CCSCC1.
What is the InChIKey of 1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
The InChIKey is KKYNARPBLCWYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S3/c22-13(21-6-8-25-9-7-21)12(10-11-4-2-1-3-5-11)17-14(23)18-15-19-20-16(24)26-15/h1-5,12H,6-10H2,(H,20,24)(H2,17,18,19,23).
What are the key properties of 1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea?
1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea has a molecular weight of 409.56 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-3-phenyl-1-thiomorpholin-4-ylpropan-2-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 22104386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).