2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile

C15H14N4O2S2 — CID 168544251

IUPAC2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile
SMILESCCCCS(=O)(=O)c1nc2ccc(NC=C(C#N)C#N)cc2s1
InChIInChI=1S/C15H14N4O2S2/c1-2-3-6-23(20,21)15-19-13-5-4-12(7-14(13)22-15)18-10-11(8-16)9-17/h4-5,7,10,18H,2-3,6H2,1H3
InChIKeyGIVZJPRDPNRQMS-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.21
Rot. Bonds6

About 2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile

2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile (PubChem CID 168544251) has the molecular formula C15H14N4O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile
PubChem CID168544251
Molecular FormulaC15H14N4O2S2
Molecular Weight346.44 g/mol
Exact Mass346.06
IUPAC Name2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile
SMILESCCCCS(=O)(=O)c1nc2ccc(NC=C(C#N)C#N)cc2s1
InChIInChI=1S/C15H14N4O2S2/c1-2-3-6-23(20,21)15-19-13-5-4-12(7-14(13)22-15)18-10-11(8-16)9-17/h4-5,7,10,18H,2-3,6H2,1H3
InChIKeyGIVZJPRDPNRQMS-UHFFFAOYSA-N
XLogP3.21
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843046
1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843044
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846
N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
CID 50839999
2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide
CID 50840238
N-[2-chloro-4-(2,2-dicyanoethenylamino)phenyl]pentanamide
CID 168543326
3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345576
2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine
CID 65180674
5-(2,2-dicyanoethenylamino)-2-methylbenzenesulfonamide
CID 168545463
N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 50839904
3-methyl-2-oxo-N-(2-propylsulfonyl-1,3-benzothiazol-6-yl)-1,3-benzoxazole-6-sulfonamide
CID 50839648
3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
CID 168595171

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile (CID 168544251) is 2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile is CCCCS(=O)(=O)c1nc2ccc(NC=C(C#N)C#N)cc2s1.
What is the InChIKey of 2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile?
The InChIKey is GIVZJPRDPNRQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S2/c1-2-3-6-23(20,21)15-19-13-5-4-12(7-14(13)22-15)18-10-11(8-16)9-17/h4-5,7,10,18H,2-3,6H2,1H3.
What are the key properties of 2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile?
2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile has a molecular weight of 346.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168544251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).