(E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide

C10H7ClFN3S — CID 973746

IUPAC(E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C\Nc1ccc(F)c(Cl)c1)C(N)=S
InChIInChI=1S/C10H7ClFN3S/c11-8-3-7(1-2-9(8)12)15-5-6(4-13)10(14)16/h1-3,5,15H,(H2,14,16)/b6-5+
InChIKeyZJTZUMCZOWSVEC-AATRIKPKSA-N
MW255.71 g/mol
LogP2.58
Rot. Bonds3

About (E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide

(E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide (PubChem CID 973746) has the molecular formula C10H7ClFN3S and a molecular weight of 255.71 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide
PubChem CID973746
Molecular FormulaC10H7ClFN3S
Molecular Weight255.71 g/mol
Exact Mass255.00
IUPAC Name(E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide
SMILESN#C/C(=C\Nc1ccc(F)c(Cl)c1)C(N)=S
InChIInChI=1S/C10H7ClFN3S/c11-8-3-7(1-2-9(8)12)15-5-6(4-13)10(14)16/h1-3,5,15H,(H2,14,16)/b6-5+
InChIKeyZJTZUMCZOWSVEC-AATRIKPKSA-N
XLogP2.58
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

CID 2019507
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CID 287594
CID 287594
CID 1894676
CID 1894676
CID 2804453
CID 2804453
CID 28877010
CID 28877010
CID 4613403
CID 4613403
CID 12832555
CID 12832555
CID 14202482
CID 14202482
CID 721966
CID 721966
CID 935362
CID 935362
CID 223653
CID 223653
CID 28938369
CID 28938369

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide?
The IUPAC name of (E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide (CID 973746) is (E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide.
What is the SMILES notation for (E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide?
The canonical SMILES for (E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide is N#C/C(=C\Nc1ccc(F)c(Cl)c1)C(N)=S.
What is the InChIKey of (E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide?
The InChIKey is ZJTZUMCZOWSVEC-AATRIKPKSA-N. The full InChI is InChI=1S/C10H7ClFN3S/c11-8-3-7(1-2-9(8)12)15-5-6(4-13)10(14)16/h1-3,5,15H,(H2,14,16)/b6-5+.
What are the key properties of (E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide?
(E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide has a molecular weight of 255.71 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enethioamide is sourced from PubChem (CID 973746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).