3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile

C11H8N4OS2 — CID 42805382

IUPAC3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)CSc2nnc(N)s2)c1
InChIInChI=1S/C11H8N4OS2/c12-5-7-2-1-3-8(4-7)9(16)6-17-11-15-14-10(13)18-11/h1-4H,6H2,(H2,13,14)
InChIKeyLXZYPLINZBRSDK-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.97
Rot. Bonds4

About 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile

3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile (PubChem CID 42805382) has the molecular formula C11H8N4OS2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile
PubChem CID42805382
Molecular FormulaC11H8N4OS2
Molecular Weight276.35 g/mol
Exact Mass276.01
IUPAC Name3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)CSc2nnc(N)s2)c1
InChIInChI=1S/C11H8N4OS2/c12-5-7-2-1-3-8(4-7)9(16)6-17-11-15-14-10(13)18-11/h1-4H,6H2,(H2,13,14)
InChIKeyLXZYPLINZBRSDK-UHFFFAOYSA-N
XLogP1.97
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2-(3-cyanophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 42667060
2-[[5-[(3-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 33342216
2-[[5-[(3-cyanobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283574
N-(5-amino-1,3,4-thiadiazol-2-yl)-3-cyanobenzamide
CID 79512579
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone
CID 7760132
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 33497453
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 593277
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
CID 91880262
3-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2635787
3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-(2-cyanoacetyl)benzonitrile
CID 23423882
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile?
The IUPAC name of 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile (CID 42805382) is 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile.
What is the SMILES notation for 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile?
The canonical SMILES for 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile is N#Cc1cccc(C(=O)CSc2nnc(N)s2)c1.
What is the InChIKey of 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile?
The InChIKey is LXZYPLINZBRSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS2/c12-5-7-2-1-3-8(4-7)9(16)6-17-11-15-14-10(13)18-11/h1-4H,6H2,(H2,13,14).
What are the key properties of 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile?
3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile has a molecular weight of 276.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile is sourced from PubChem (CID 42805382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).