2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile

C12H10N2OS — CID 107779630

IUPAC2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile
SMILESCc1occc1Sc1ccc(C#N)c(N)c1
InChIInChI=1S/C12H10N2OS/c1-8-12(4-5-15-8)16-10-3-2-9(7-13)11(14)6-10/h2-6H,14H2,1H3
InChIKeyKHEFFJXIHROEAH-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.19
Rot. Bonds2

About 2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile

2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile (PubChem CID 107779630) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile
PubChem CID107779630
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile
SMILESCc1occc1Sc1ccc(C#N)c(N)c1
InChIInChI=1S/C12H10N2OS/c1-8-12(4-5-15-8)16-10-3-2-9(7-13)11(14)6-10/h2-6H,14H2,1H3
InChIKeyKHEFFJXIHROEAH-UHFFFAOYSA-N
XLogP3.19
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The IUPAC name of 2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile (CID 107779630) is 2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile is Cc1occc1Sc1ccc(C#N)c(N)c1.
What is the InChIKey of 2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The InChIKey is KHEFFJXIHROEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-8-12(4-5-15-8)16-10-3-2-9(7-13)11(14)6-10/h2-6H,14H2,1H3.
What are the key properties of 2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile?
2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile has a molecular weight of 230.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile is sourced from PubChem (CID 107779630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).