2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile

C11H10N4S2 — CID 2390094

IUPAC2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESCc1cccc(Nc2nnc(SCC#N)s2)c1
InChIInChI=1S/C11H10N4S2/c1-8-3-2-4-9(7-8)13-10-14-15-11(17-10)16-6-5-12/h2-4,7H,6H2,1H3,(H,13,14)
InChIKeyXNFIAXXTXROXST-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.21
Rot. Bonds4

About 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 2390094) has the molecular formula C11H10N4S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID2390094
Molecular FormulaC11H10N4S2
Molecular Weight262.36 g/mol
Exact Mass262.03
IUPAC Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESCc1cccc(Nc2nnc(SCC#N)s2)c1
InChIInChI=1S/C11H10N4S2/c1-8-3-2-4-9(7-8)13-10-14-15-11(17-10)16-6-5-12/h2-4,7H,6H2,1H3,(H,13,14)
InChIKeyXNFIAXXTXROXST-UHFFFAOYSA-N
XLogP3.21
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (CID 2390094) is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile is Cc1cccc(Nc2nnc(SCC#N)s2)c1.
What is the InChIKey of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is XNFIAXXTXROXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S2/c1-8-3-2-4-9(7-8)13-10-14-15-11(17-10)16-6-5-12/h2-4,7H,6H2,1H3,(H,13,14).
What are the key properties of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 262.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 2390094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).