2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile

C14H17N3S — CID 177282982

IUPAC2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile
SMILESCC(C)c1cc2nc(N)sc2c(C(C)C)c1C#N
InChIInChI=1S/C14H17N3S/c1-7(2)9-5-11-13(18-14(16)17-11)12(8(3)4)10(9)6-15/h5,7-8H,1-4H3,(H2,16,17)
InChIKeyMLXNPDHBYDSEMF-UHFFFAOYSA-N
MW259.38 g/mol
LogP4.00
Rot. Bonds2

About 2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile

2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile (PubChem CID 177282982) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile
PubChem CID177282982
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile
SMILESCC(C)c1cc2nc(N)sc2c(C(C)C)c1C#N
InChIInChI=1S/C14H17N3S/c1-7(2)9-5-11-13(18-14(16)17-11)12(8(3)4)10(9)6-15/h5,7-8H,1-4H3,(H2,16,17)
InChIKeyMLXNPDHBYDSEMF-UHFFFAOYSA-N
XLogP4.00
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;7-propan-2-yl-1,3-benzothiazol-2-amine
CID 167552566
6-tert-butyl-5-propan-2-yl-1,3-benzothiazol-2-amine
CID 22975278
5,7-difluoro-4-propan-2-yl-1,3-benzothiazol-2-amine
CID 164904591
(2-amino-5,7-dimethyl-1,3-benzothiazol-6-yl) thiocyanate
CID 50880279
5,7-dimethyl-1,3-benzothiazol-2-amine
CID 2049896
5-fluoro-7-methyl-4-propan-2-yl-1,3-benzothiazol-2-amine
CID 166533290
2-amino-5-chloro-4-propan-2-ylthiophene-3-carbonitrile
CID 176921061
3,4,5-tri(propan-2-yl)benzonitrile
CID 142404502
5-bromo-7-methyl-1,3-benzothiazol-2-amine
CID 89313345
6-ethyl-4-methyl-7-propan-2-yl-1,3-benzothiazol-2-amine
CID 170676483
5-methoxy-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2,7-diamine
CID 15180051
5-(1-bromoethyl)-1,3-benzothiazol-2-amine
CID 21401463

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile (CID 177282982) is 2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile is CC(C)c1cc2nc(N)sc2c(C(C)C)c1C#N.
What is the InChIKey of 2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile?
The InChIKey is MLXNPDHBYDSEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-7(2)9-5-11-13(18-14(16)17-11)12(8(3)4)10(9)6-15/h5,7-8H,1-4H3,(H2,16,17).
What are the key properties of 2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile?
2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile has a molecular weight of 259.38 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,7-di(propan-2-yl)-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 177282982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).