3-amino-3-phenylprop-2-enethioamide

C9H10N2S — CID 71410978

IUPAC3-amino-3-phenylprop-2-enethioamide
SMILESNC(=S)C=C(N)c1ccccc1
InChIInChI=1S/C9H10N2S/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,10H2,(H2,11,12)
InChIKeyPBDPEETVZXFWHX-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.27
Rot. Bonds2

About 3-amino-3-phenylprop-2-enethioamide

3-amino-3-phenylprop-2-enethioamide (PubChem CID 71410978) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 3-amino-3-phenylprop-2-enethioamide.

Molecular Properties

Compound Name3-amino-3-phenylprop-2-enethioamide
PubChem CID71410978
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name3-amino-3-phenylprop-2-enethioamide
SMILESNC(=S)C=C(N)c1ccccc1
InChIInChI=1S/C9H10N2S/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,10H2,(H2,11,12)
InChIKeyPBDPEETVZXFWHX-UHFFFAOYSA-N
XLogP1.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.27
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 3-amino-3-phenylprop-2-enethioamide?
The IUPAC name of 3-amino-3-phenylprop-2-enethioamide (CID 71410978) is 3-amino-3-phenylprop-2-enethioamide.
What is the SMILES notation for 3-amino-3-phenylprop-2-enethioamide?
The canonical SMILES for 3-amino-3-phenylprop-2-enethioamide is NC(=S)C=C(N)c1ccccc1.
What is the InChIKey of 3-amino-3-phenylprop-2-enethioamide?
The InChIKey is PBDPEETVZXFWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,10H2,(H2,11,12).
What are the key properties of 3-amino-3-phenylprop-2-enethioamide?
3-amino-3-phenylprop-2-enethioamide has a molecular weight of 178.26 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-phenylprop-2-enethioamide is sourced from PubChem (CID 71410978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).