2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile

C16H13N3S — CID 43249041

IUPAC2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2ccccc2N)cn2ccccc12
InChIInChI=1S/C16H13N3S/c17-9-13-12(10-19-8-4-3-6-15(13)19)11-20-16-7-2-1-5-14(16)18/h1-8,10H,11,18H2
InChIKeyDBHIYHYZQIGJST-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.69
Rot. Bonds3

About 2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile

2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile (PubChem CID 43249041) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile
PubChem CID43249041
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CSc2ccccc2N)cn2ccccc12
InChIInChI=1S/C16H13N3S/c17-9-13-12(10-19-8-4-3-6-15(13)19)11-20-16-7-2-1-5-14(16)18/h1-8,10H,11,18H2
InChIKeyDBHIYHYZQIGJST-UHFFFAOYSA-N
XLogP3.69
TPSA54.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.69
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-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile (CID 43249041) is 2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile is N#Cc1c(CSc2ccccc2N)cn2ccccc12.
What is the InChIKey of 2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile?
The InChIKey is DBHIYHYZQIGJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c17-9-13-12(10-19-8-4-3-6-15(13)19)11-20-16-7-2-1-5-14(16)18/h1-8,10H,11,18H2.
What are the key properties of 2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile?
2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile has a molecular weight of 279.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile is sourced from PubChem (CID 43249041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).