(E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide

C9H9ClN2S — CID 88697825

IUPAC(E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide
SMILESNC(=S)/C=C(/N)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN2S/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-5H,11H2,(H2,12,13)/b8-5+
InChIKeyOEGWOPDKIDOSTC-VMPITWQZSA-N
MW212.71 g/mol
LogP1.93
Rot. Bonds2

About (E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide

(E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide (PubChem CID 88697825) has the molecular formula C9H9ClN2S and a molecular weight of 212.71 g/mol. Its IUPAC name is (E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide
PubChem CID88697825
Molecular FormulaC9H9ClN2S
Molecular Weight212.71 g/mol
Exact Mass212.02
IUPAC Name(E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide
SMILESNC(=S)/C=C(/N)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN2S/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-5H,11H2,(H2,12,13)/b8-5+
InChIKeyOEGWOPDKIDOSTC-VMPITWQZSA-N
XLogP1.93
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.71
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide?
The IUPAC name of (E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide (CID 88697825) is (E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide.
What is the SMILES notation for (E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide?
The canonical SMILES for (E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide is NC(=S)/C=C(/N)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide?
The InChIKey is OEGWOPDKIDOSTC-VMPITWQZSA-N. The full InChI is InChI=1S/C9H9ClN2S/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-5H,11H2,(H2,12,13)/b8-5+.
What are the key properties of (E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide?
(E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide has a molecular weight of 212.71 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(4-chlorophenyl)prop-2-enethioamide is sourced from PubChem (CID 88697825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).