2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile

C12H11ClN4S2 — CID 27063016

IUPAC2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESCc1cc(C)c(Nc2nnc(SCC#N)s2)c(Cl)c1
InChIInChI=1S/C12H11ClN4S2/c1-7-5-8(2)10(9(13)6-7)15-11-16-17-12(19-11)18-4-3-14/h5-6H,4H2,1-2H3,(H,15,16)
InChIKeyGTINLQVPXXQXPY-UHFFFAOYSA-N
MW310.84 g/mol
LogP4.17
Rot. Bonds4

About 2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile

2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 27063016) has the molecular formula C12H11ClN4S2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
PubChem CID27063016
Molecular FormulaC12H11ClN4S2
Molecular Weight310.84 g/mol
Exact Mass310.01
IUPAC Name2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile
SMILESCc1cc(C)c(Nc2nnc(SCC#N)s2)c(Cl)c1
InChIInChI=1S/C12H11ClN4S2/c1-7-5-8(2)10(9(13)6-7)15-11-16-17-12(19-11)18-4-3-14/h5-6H,4H2,1-2H3,(H,15,16)
InChIKeyGTINLQVPXXQXPY-UHFFFAOYSA-N
XLogP4.17
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 46639607
3-[[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]benzonitrile
CID 94698040
6-amino-5-[2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
CID 33083049
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethylphenyl)urea
CID 7587652
5-methyl-N-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 6459531
(2-chloro-4,6-dimethylphenyl)cyanamide
CID 117027810
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
5-(2-aminoethyl)-N-(2,4,6-trimethylphenyl)-1,3,4-thiadiazol-2-amine
CID 82485718
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29154805
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
(2R)-3-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanenitrile
CID 9477583
6-(2-chloro-4,6-dimethylanilino)pyridine-3-carbonitrile
CID 82120847

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile (CID 27063016) is 2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile is Cc1cc(C)c(Nc2nnc(SCC#N)s2)c(Cl)c1.
What is the InChIKey of 2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is GTINLQVPXXQXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S2/c1-7-5-8(2)10(9(13)6-7)15-11-16-17-12(19-11)18-4-3-14/h5-6H,4H2,1-2H3,(H,15,16).
What are the key properties of 2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile?
2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 310.84 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloro-4,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 27063016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).