3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile

C33H36N10S6 — CID 160858490

IUPAC3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESCCCCCCCCCCCCSc1nnc(Sc2nccnc2C#N)s1.N#Cc1nccnc1Sc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C19H27N5S3.C14H9N5S3/c1-2-3-4-5-6-7-8-9-10-11-14-25-18-23-24-19(27-18)26-17-16(15-20)21-12-13-22-17;15-8-11-12(17-7-6-16-11)21-14-19-18-13(22-14)20-9-10-4-2-1-3-5-10/h12-13H,2-11,14H2,1H3;1-7H,9H2
InChIKeySKEGVLDKWOJALZ-UHFFFAOYSA-N
MW765.12 g/mol
LogP10.01
Rot. Bonds19

About 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile

3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile (PubChem CID 160858490) has the molecular formula C33H36N10S6 and a molecular weight of 765.12 g/mol. Its IUPAC name is 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
PubChem CID160858490
Molecular FormulaC33H36N10S6
Molecular Weight765.12 g/mol
Exact Mass764.14
IUPAC Name3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile
SMILESCCCCCCCCCCCCSc1nnc(Sc2nccnc2C#N)s1.N#Cc1nccnc1Sc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C19H27N5S3.C14H9N5S3/c1-2-3-4-5-6-7-8-9-10-11-14-25-18-23-24-19(27-18)26-17-16(15-20)21-12-13-22-17;15-8-11-12(17-7-6-16-11)21-14-19-18-13(22-14)20-9-10-4-2-1-3-5-10/h12-13H,2-11,14H2,1H3;1-7H,9H2
InChIKeySKEGVLDKWOJALZ-UHFFFAOYSA-N
XLogP10.01
TPSA150.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.12
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pentylsulfanylpyrazine-2-carbonitrile
CID 103912485
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyrazine-2-carbonitrile
CID 63739230
3-propylsulfanylpyrazine-2-carbonitrile
CID 62683375
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol
CID 4689343
1-(3-cyanophenyl)-3-(5-octylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 54376798
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7449027
N-hexyl-5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826865
5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine
CID 110826943
3-octylsulfanylpyrazin-2-amine
CID 106678549
3-decylsulfanylpyrazin-2-amine
CID 106678948
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9337150

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile (CID 160858490) is 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile is CCCCCCCCCCCCSc1nnc(Sc2nccnc2C#N)s1.N#Cc1nccnc1Sc1nnc(SCc2ccccc2)s1.
What is the InChIKey of 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
The InChIKey is SKEGVLDKWOJALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S3.C14H9N5S3/c1-2-3-4-5-6-7-8-9-10-11-14-25-18-23-24-19(27-18)26-17-16(15-20)21-12-13-22-17;15-8-11-12(17-7-6-16-11)21-14-19-18-13(22-14)20-9-10-4-2-1-3-5-10/h12-13H,2-11,14H2,1H3;1-7H,9H2.
What are the key properties of 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile?
3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 765.12 g/mol, XLogP of 10.01, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile;3-[(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 160858490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).