2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C12H16N4O2S3 — CID 42988507

IUPAC2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nnc(SCC(N)=O)s1
InChIInChI=1S/C12H16N4O2S3/c1-3-5-16(6-4-2)10(18)8-20-12-15-14-11(21-12)19-7-9(13)17/h3-4H,1-2,5-8H2,(H2,13,17)
InChIKeySYJQIDQEVIOWAS-UHFFFAOYSA-N
MW344.49 g/mol
LogP1.41
Rot. Bonds10

About 2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 42988507) has the molecular formula C12H16N4O2S3 and a molecular weight of 344.49 g/mol. Its IUPAC name is 2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID42988507
Molecular FormulaC12H16N4O2S3
Molecular Weight344.49 g/mol
Exact Mass344.04
IUPAC Name2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCN(CC=C)C(=O)CSc1nnc(SCC(N)=O)s1
InChIInChI=1S/C12H16N4O2S3/c1-3-5-16(6-4-2)10(18)8-20-12-15-14-11(21-12)19-7-9(13)17/h3-4H,1-2,5-8H2,(H2,13,17)
InChIKeySYJQIDQEVIOWAS-UHFFFAOYSA-N
XLogP1.41
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 42988507) is 2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCN(CC=C)C(=O)CSc1nnc(SCC(N)=O)s1.
What is the InChIKey of 2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SYJQIDQEVIOWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S3/c1-3-5-16(6-4-2)10(18)8-20-12-15-14-11(21-12)19-7-9(13)17/h3-4H,1-2,5-8H2,(H2,13,17).
What are the key properties of 2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 344.49 g/mol, XLogP of 1.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 42988507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).