4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile

C8H8N2S — CID 83385274

IUPAC4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2c(s1)CCCC2
InChIInChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H2
InChIKeyZSLFVQHVSBOVHI-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.89
Rot. Bonds

About 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile

4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile (PubChem CID 83385274) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile
PubChem CID83385274
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2c(s1)CCCC2
InChIInChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H2
InChIKeyZSLFVQHVSBOVHI-UHFFFAOYSA-N
XLogP1.89
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
CID 112623621
2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole
CID 112623648
4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylalumane
CID 163887641
2,6-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridine-3-carbonitrile
CID 81060181
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-amine;hydroiodide
CID 11659373
1-cyano-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide
CID 80598023
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)formamide
CID 64991335
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
CID 3469612
5-cyano-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 63717460
N-cyclopropyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-amine
CID 63471092
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)pyridine-3-carbonitrile
CID 54963648
4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole-2-carbaldehyde
CID 63518040

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile (CID 83385274) is 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile?
The InChIKey is ZSLFVQHVSBOVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H2.
What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile?
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile has a molecular weight of 164.23 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 83385274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).