3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile

C8H7ClN2S — CID 103407255

IUPAC3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1csc(C(N)=CC#N)c1Cl
InChIInChI=1S/C8H7ClN2S/c1-5-4-12-8(7(5)9)6(11)2-3-10/h2,4H,11H2,1H3
InChIKeyHVHZGBPRGMHZPS-UHFFFAOYSA-N
MW198.68 g/mol
LogP2.53
Rot. Bonds1

About 3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile

3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 103407255) has the molecular formula C8H7ClN2S and a molecular weight of 198.68 g/mol. Its IUPAC name is 3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile
PubChem CID103407255
Molecular FormulaC8H7ClN2S
Molecular Weight198.68 g/mol
Exact Mass198.00
IUPAC Name3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1csc(C(N)=CC#N)c1Cl
InChIInChI=1S/C8H7ClN2S/c1-5-4-12-8(7(5)9)6(11)2-3-10/h2,4H,11H2,1H3
InChIKeyHVHZGBPRGMHZPS-UHFFFAOYSA-N
XLogP2.53
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.68
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of 3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile (CID 103407255) is 3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile is Cc1csc(C(N)=CC#N)c1Cl.
What is the InChIKey of 3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is HVHZGBPRGMHZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2S/c1-5-4-12-8(7(5)9)6(11)2-3-10/h2,4H,11H2,1H3.
What are the key properties of 3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile?
3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 198.68 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-chloro-4-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 103407255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).