2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

C14H11N5OS3 — CID 2437951

IUPAC2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ncccn1
InChIInChI=1S/C14H11N5OS3/c20-11(17-12-15-7-4-8-16-12)9-22-13-18-19(14(21)23-13)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16,17,20)
InChIKeyWDJFVXRMFCXSPY-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.18
Rot. Bonds5

About 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide

2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (PubChem CID 2437951) has the molecular formula C14H11N5OS3 and a molecular weight of 361.48 g/mol. Its IUPAC name is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
PubChem CID2437951
Molecular FormulaC14H11N5OS3
Molecular Weight361.48 g/mol
Exact Mass361.01
IUPAC Name2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ncccn1
InChIInChI=1S/C14H11N5OS3/c20-11(17-12-15-7-4-8-16-12)9-22-13-18-19(14(21)23-13)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16,17,20)
InChIKeyWDJFVXRMFCXSPY-UHFFFAOYSA-N
XLogP3.18
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994475
N-naphthalen-1-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5234171
2-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 7994260
N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 8522744
N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994431
methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 39922153
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 42351957
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994454
N-(3-chloro-4-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 32507718
N-(2,5-diethoxyphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 42351961
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7405546
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 7420003

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide (CID 2437951) is 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ncccn1.
What is the InChIKey of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
The InChIKey is WDJFVXRMFCXSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS3/c20-11(17-12-15-7-4-8-16-12)9-22-13-18-19(14(21)23-13)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16,17,20).
What are the key properties of 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide?
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide has a molecular weight of 361.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 2437951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).