2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C12H10N4OS3 — CID 33342216

IUPAC2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESN#Cc1cccc(CSc2nnc(SCC(N)=O)s2)c1
InChIInChI=1S/C12H10N4OS3/c13-5-8-2-1-3-9(4-8)6-18-11-15-16-12(20-11)19-7-10(14)17/h1-4H,6-7H2,(H2,14,17)
InChIKeyIRUPRLJWEJVIRV-UHFFFAOYSA-N
MW322.44 g/mol
LogP2.28
Rot. Bonds6

About 2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 33342216) has the molecular formula C12H10N4OS3 and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID33342216
Molecular FormulaC12H10N4OS3
Molecular Weight322.44 g/mol
Exact Mass322.00
IUPAC Name2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESN#Cc1cccc(CSc2nnc(SCC(N)=O)s2)c1
InChIInChI=1S/C12H10N4OS3/c13-5-8-2-1-3-9(4-8)6-18-11-15-16-12(20-11)19-7-10(14)17/h1-4H,6-7H2,(H2,14,17)
InChIKeyIRUPRLJWEJVIRV-UHFFFAOYSA-N
XLogP2.28
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile
CID 42805382
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938
N-(3-cyanophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660679
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447
2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283574
[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide
CID 2803477
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300468
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 58800883
propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate
CID 82177663
N-[5-[2-(3-cyanophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 42667060
3-(disulfanylmethyl)benzonitrile
CID 129166878

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 33342216) is 2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is N#Cc1cccc(CSc2nnc(SCC(N)=O)s2)c1.
What is the InChIKey of 2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is IRUPRLJWEJVIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS3/c13-5-8-2-1-3-9(4-8)6-18-11-15-16-12(20-11)19-7-10(14)17/h1-4H,6-7H2,(H2,14,17).
What are the key properties of 2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 322.44 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 33342216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).