4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile

C12H12N2OS2 — CID 99832043

IUPAC4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile
SMILESN#CCCCSCc1csc(-c2ccoc2)n1
InChIInChI=1S/C12H12N2OS2/c13-4-1-2-6-16-8-11-9-17-12(14-11)10-3-5-15-7-10/h3,5,7,9H,1-2,6,8H2
InChIKeyZGCNGVVQQODTKB-UHFFFAOYSA-N
MW264.38 g/mol
LogP3.94
Rot. Bonds6

About 4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile

4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile (PubChem CID 99832043) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile
PubChem CID99832043
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile
SMILESN#CCCCSCc1csc(-c2ccoc2)n1
InChIInChI=1S/C12H12N2OS2/c13-4-1-2-6-16-8-11-9-17-12(14-11)10-3-5-15-7-10/h3,5,7,9H,1-2,6,8H2
InChIKeyZGCNGVVQQODTKB-UHFFFAOYSA-N
XLogP3.94
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanylmethyl]phenyl]methanol
CID 110006833
4-(2,2-dimethylpropyl)-2-(furan-3-yl)-1,3-thiazole
CID 166559603
3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970395
2-(furan-3-yl)-4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 56783694
(2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol
CID 98082805
2-(furan-3-yl)-4-[(5-propyltetrazol-1-yl)methyl]-1,3-thiazole
CID 75462976
N-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylethanamine
CID 126768185
4-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butanenitrile
CID 51075203
2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484822
2-(furan-3-yl)-4-(oxan-4-yl)-1,3-thiazole
CID 84593643
1-cyclopropyl-2-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl-methylamino]ethanol
CID 111858753
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]acetamide
CID 146149820

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile?
The IUPAC name of 4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile (CID 99832043) is 4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile.
What is the SMILES notation for 4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile?
The canonical SMILES for 4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile is N#CCCCSCc1csc(-c2ccoc2)n1.
What is the InChIKey of 4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile?
The InChIKey is ZGCNGVVQQODTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c13-4-1-2-6-16-8-11-9-17-12(14-11)10-3-5-15-7-10/h3,5,7,9H,1-2,6,8H2.
What are the key properties of 4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile?
4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile has a molecular weight of 264.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]butanenitrile is sourced from PubChem (CID 99832043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).