3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile

C11H11N3S — CID 62103967

IUPAC3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC1=NCCS1
InChIInChI=1S/C11H11N3S/c1-8-2-3-9(7-12)6-10(8)14-11-13-4-5-15-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyCLZIXSLOWYHLBP-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.38
Rot. Bonds1

About 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile

3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile (PubChem CID 62103967) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile
PubChem CID62103967
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NC1=NCCS1
InChIInChI=1S/C11H11N3S/c1-8-2-3-9(7-12)6-10(8)14-11-13-4-5-15-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyCLZIXSLOWYHLBP-UHFFFAOYSA-N
XLogP2.38
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile?
The IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile (CID 62103967) is 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile.
What is the SMILES notation for 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile?
The canonical SMILES for 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile is Cc1ccc(C#N)cc1NC1=NCCS1.
What is the InChIKey of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile?
The InChIKey is CLZIXSLOWYHLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-8-2-3-9(7-12)6-10(8)14-11-13-4-5-15-11/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile?
3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile has a molecular weight of 217.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylbenzonitrile is sourced from PubChem (CID 62103967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).