3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide

C13H15N3OS — CID 174781369

IUPAC3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide
SMILESCN(C)C=O.N#CCCc1nc2ccccc2s1
InChIInChI=1S/C10H8N2S.C3H7NO/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10;1-4(2)3-5/h1-2,4-5H,3,6H2;3H,1-2H3
InChIKeyUQBNNHCOENHLGM-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.46
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide

3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide (PubChem CID 174781369) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide
PubChem CID174781369
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide
SMILESCN(C)C=O.N#CCCc1nc2ccccc2s1
InChIInChI=1S/C10H8N2S.C3H7NO/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10;1-4(2)3-5/h1-2,4-5H,3,6H2;3H,1-2H3
InChIKeyUQBNNHCOENHLGM-UHFFFAOYSA-N
XLogP2.46
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-benzimidazol-2-yl)propanenitrile;N,N-dimethylformamide
CID 174781371
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
3-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]propanenitrile
CID 115574403
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
2-[4-(6-methyl-2-pyridinyl)but-3-ynyl]-1,3-benzothiazole
CID 66598206
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide (CID 174781369) is 3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide is CN(C)C=O.N#CCCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide?
The InChIKey is UQBNNHCOENHLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S.C3H7NO/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10;1-4(2)3-5/h1-2,4-5H,3,6H2;3H,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide?
3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide has a molecular weight of 261.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)propanenitrile;N,N-dimethylformamide is sourced from PubChem (CID 174781369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).