4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile

C14H17N3S — CID 113496050

IUPAC4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile
SMILESCCCC1CN=C(NCc2ccc(C#N)cc2)S1
InChIInChI=1S/C14H17N3S/c1-2-3-13-10-17-14(18-13)16-9-12-6-4-11(8-15)5-7-12/h4-7,13H,2-3,9-10H2,1H3,(H,16,17)
InChIKeyPKSXJSGZGCSJRR-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.92
Rot. Bonds4

About 4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile

4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile (PubChem CID 113496050) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile
PubChem CID113496050
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile
SMILESCCCC1CN=C(NCc2ccc(C#N)cc2)S1
InChIInChI=1S/C14H17N3S/c1-2-3-13-10-17-14(18-13)16-9-12-6-4-11(8-15)5-7-12/h4-7,13H,2-3,9-10H2,1H3,(H,16,17)
InChIKeyPKSXJSGZGCSJRR-UHFFFAOYSA-N
XLogP2.92
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 114001990
N-(1,2,4-oxadiazol-3-ylmethyl)-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 106406422
4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzonitrile
CID 62268458
4-[[(2-propylcyclopropyl)amino]methyl]benzonitrile
CID 103711563
N-[[1-(dimethylamino)cyclobutyl]methyl]-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 105419351
N-[(4-methylphenyl)methyl]-5-pentan-3-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 106284896
N-(2-propan-2-ylcyclohexyl)-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 113496132
4-[[[6-(propylamino)-2-pyridinyl]amino]methyl]benzonitrile
CID 80821765
4-[[[5-(propylamino)-3-pyridinyl]amino]methyl]benzonitrile
CID 104534184
5-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 63296287
4-[[[6-(diethylamino)-3-pyridinyl]amino]methyl]benzonitrile
CID 43697331
4-[[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10731687

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile (CID 113496050) is 4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile is CCCC1CN=C(NCc2ccc(C#N)cc2)S1.
What is the InChIKey of 4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile?
The InChIKey is PKSXJSGZGCSJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-2-3-13-10-17-14(18-13)16-9-12-6-4-11(8-15)5-7-12/h4-7,13H,2-3,9-10H2,1H3,(H,16,17).
What are the key properties of 4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile?
4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile has a molecular weight of 259.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 113496050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).