(E)-3-phenylprop-2-enethioamide

C9H9NS — CID 10866659

IUPAC(E)-3-phenylprop-2-enethioamide
SMILESNC(=S)/C=C/c1ccccc1
InChIInChI=1S/C9H9NS/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
InChIKeyHIJXCSPSAVIBMJ-VOTSOKGWSA-N
MW163.24 g/mol
LogP1.99
Rot. Bonds2

About (E)-3-phenylprop-2-enethioamide

(E)-3-phenylprop-2-enethioamide (PubChem CID 10866659) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is (E)-3-phenylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-phenylprop-2-enethioamide
PubChem CID10866659
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name(E)-3-phenylprop-2-enethioamide
SMILESNC(=S)/C=C/c1ccccc1
InChIInChI=1S/C9H9NS/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
InChIKeyHIJXCSPSAVIBMJ-VOTSOKGWSA-N
XLogP1.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thiobenzamide
CID 683563
4-Ethylbenzenecarbothioamide
CID 2525970
2-Phenylethanethioamide
CID 731368
3-Methylbenzenecarbothioamide
CID 736826
4-Methylbenzenecarbothioamide
CID 737209
Phenylthioacetohydroximic acid
CID 3295299
6-Phenylhexa-2,3-dien-1-amine
CID 86252845
Acetamide, 2,2-diphenylthio-
CID 2734828
Cinnamylamine hydrochloride, (E)-
CID 6444486
2-(4-Methylphenyl)ethanethioamide
CID 2806791
2-Methyl-thiobenzamide
CID 816810
3-Phenylpropanethioamide
CID 5150735

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenylprop-2-enethioamide?
The IUPAC name of (E)-3-phenylprop-2-enethioamide (CID 10866659) is (E)-3-phenylprop-2-enethioamide.
What is the SMILES notation for (E)-3-phenylprop-2-enethioamide?
The canonical SMILES for (E)-3-phenylprop-2-enethioamide is NC(=S)/C=C/c1ccccc1.
What is the InChIKey of (E)-3-phenylprop-2-enethioamide?
The InChIKey is HIJXCSPSAVIBMJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H9NS/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+.
What are the key properties of (E)-3-phenylprop-2-enethioamide?
(E)-3-phenylprop-2-enethioamide has a molecular weight of 163.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenylprop-2-enethioamide is sourced from PubChem (CID 10866659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).