6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine

C13H14N2S — CID 56724913

IUPAC6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(C(C)C)ccc2n1CC#C
InChIInChI=1S/C13H14N2S/c1-4-7-15-11-6-5-10(9(2)3)8-12(11)16-13(15)14/h1,5-6,8-9,14H,7H2,2-3H3/b14-13-
InChIKeySUACCNYRLPZCIS-YPKPFQOOSA-N
MW230.34 g/mol
LogP2.94
Rot. Bonds2

About 6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine

6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine (PubChem CID 56724913) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine
PubChem CID56724913
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(C(C)C)ccc2n1CC#C
InChIInChI=1S/C13H14N2S/c1-4-7-15-11-6-5-10(9(2)3)8-12(11)16-13(15)14/h1,5-6,8-9,14H,7H2,2-3H3/b14-13-
InChIKeySUACCNYRLPZCIS-YPKPFQOOSA-N
XLogP2.94
TPSA28.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-imine
CID 71778916
2-methylsulfanyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980772
2,6-dimethoxy-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997356
4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide
CID 40997277
N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978364
methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 41362702
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40996912
2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile
CID 10516369
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43978342
2-(5-propan-2-yl-1-prop-2-ynylbenzimidazol-2-yl)ethanethiol
CID 82334227
1-(4-methylphenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863317
methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide
CID 71778886

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine?
The IUPAC name of 6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine (CID 56724913) is 6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine.
What is the SMILES notation for 6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine?
The canonical SMILES for 6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(C(C)C)ccc2n1CC#C.
What is the InChIKey of 6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine?
The InChIKey is SUACCNYRLPZCIS-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H14N2S/c1-4-7-15-11-6-5-10(9(2)3)8-12(11)16-13(15)14/h1,5-6,8-9,14H,7H2,2-3H3/b14-13-.
What are the key properties of 6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine?
6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine has a molecular weight of 230.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-imine is sourced from PubChem (CID 56724913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).