2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile

C10H7BrN4OS — CID 107468954

IUPAC2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1nnc(Br)s1
InChIInChI=1S/C10H7BrN4OS/c1-16-7-4-2-3-6(5-12)8(7)13-10-15-14-9(11)17-10/h2-4H,1H3,(H,13,15)
InChIKeyWFFIROWTMCLBLJ-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.92
Rot. Bonds3

About 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile

2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile (PubChem CID 107468954) has the molecular formula C10H7BrN4OS and a molecular weight of 311.16 g/mol. Its IUPAC name is 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile
PubChem CID107468954
Molecular FormulaC10H7BrN4OS
Molecular Weight311.16 g/mol
Exact Mass309.95
IUPAC Name2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1nnc(Br)s1
InChIInChI=1S/C10H7BrN4OS/c1-16-7-4-2-3-6(5-12)8(7)13-10-15-14-9(11)17-10/h2-4H,1H3,(H,13,15)
InChIKeyWFFIROWTMCLBLJ-UHFFFAOYSA-N
XLogP2.92
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methoxybenzonitrile
CID 107466529
2-[(3-amino-5-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107466443
2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107469799
2-(2-aminoanilino)-3-methoxybenzonitrile
CID 107466495
2-(2-amino-3-chloroanilino)-3-methoxybenzonitrile
CID 107466457
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
2-(2-cyano-4-methylanilino)-3-methoxybenzonitrile
CID 107927968
2-(2,4-dimethoxyanilino)-3-methoxybenzonitrile
CID 155289999
2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107469806
2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107466532
2-(4-amino-3-methylanilino)-3-methoxybenzonitrile
CID 107466454
2-(3,4-dimethoxyanilino)benzene-1,3-dicarbonitrile
CID 133498340

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile (CID 107468954) is 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile is COc1cccc(C#N)c1Nc1nnc(Br)s1.
What is the InChIKey of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile?
The InChIKey is WFFIROWTMCLBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4OS/c1-16-7-4-2-3-6(5-12)8(7)13-10-15-14-9(11)17-10/h2-4H,1H3,(H,13,15).
What are the key properties of 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile?
2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile has a molecular weight of 311.16 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 107468954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).