(Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide

C10H6ClFN2S — CID 973709

IUPAC(Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C/c1c(F)cccc1Cl)C(N)=S
InChIInChI=1S/C10H6ClFN2S/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,(H2,14,15)/b6-4-
InChIKeyRNQIHBADZDZGPN-XQRVVYSFSA-N
MW240.69 g/mol
LogP2.67
Rot. Bonds2

About (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide

(Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide (PubChem CID 973709) has the molecular formula C10H6ClFN2S and a molecular weight of 240.69 g/mol. Its IUPAC name is (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide
PubChem CID973709
Molecular FormulaC10H6ClFN2S
Molecular Weight240.69 g/mol
Exact Mass239.99
IUPAC Name(Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C/c1c(F)cccc1Cl)C(N)=S
InChIInChI=1S/C10H6ClFN2S/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,(H2,14,15)/b6-4-
InChIKeyRNQIHBADZDZGPN-XQRVVYSFSA-N
XLogP2.67
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide?
The IUPAC name of (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide (CID 973709) is (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide?
The canonical SMILES for (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide is N#C/C(=C/c1c(F)cccc1Cl)C(N)=S.
What is the InChIKey of (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide?
The InChIKey is RNQIHBADZDZGPN-XQRVVYSFSA-N. The full InChI is InChI=1S/C10H6ClFN2S/c11-8-2-1-3-9(12)7(8)4-6(5-13)10(14)15/h1-4H,(H2,14,15)/b6-4-.
What are the key properties of (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide?
(Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide has a molecular weight of 240.69 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 973709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).