(Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide

C12H13N3OS — CID 102051968

IUPAC(Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide
SMILESN#C/C(C(N)=O)=C(/S)NCCc1ccccc1
InChIInChI=1S/C12H13N3OS/c13-8-10(11(14)16)12(17)15-7-6-9-4-2-1-3-5-9/h1-5,15,17H,6-7H2,(H2,14,16)/b12-10-
InChIKeyUTSMWNNTJIOSOJ-BENRWUELSA-N
MW247.32 g/mol
LogP0.97
Rot. Bonds5

About (Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide

(Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide (PubChem CID 102051968) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide
PubChem CID102051968
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name(Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide
SMILESN#C/C(C(N)=O)=C(/S)NCCc1ccccc1
InChIInChI=1S/C12H13N3OS/c13-8-10(11(14)16)12(17)15-7-6-9-4-2-1-3-5-9/h1-5,15,17H,6-7H2,(H2,14,16)/b12-10-
InChIKeyUTSMWNNTJIOSOJ-BENRWUELSA-N
XLogP0.97
TPSA78.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-phenylethylcarbamothioic S-acid
CID 11116669
2-cyano-3-methyl-4-phenylbut-2-enamide
CID 68906819
phenyl N-(3-amino-2-cyano-3-oxo-1-sulfanylprop-1-enyl)carbamate
CID 73450310
methyl (E)-2-cyano-3-methylsulfanyl-3-(2-phenylethylamino)prop-2-enoate
CID 10333674
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide
CID 47086138
2-cyano-N-(2-phenylethyl)butanamide
CID 55207760
2,2-diethyl-N'-(2-phenylethyl)propanediamide
CID 70140992
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
(Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide
CID 87799103
3-(2-phenylethylcarbamoyl)pyrazine-2-carboxylic acid
CID 1207738

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide (CID 102051968) is (Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide is N#C/C(C(N)=O)=C(/S)NCCc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide?
The InChIKey is UTSMWNNTJIOSOJ-BENRWUELSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-8-10(11(14)16)12(17)15-7-6-9-4-2-1-3-5-9/h1-5,15,17H,6-7H2,(H2,14,16)/b12-10-.
What are the key properties of (Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide?
(Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide has a molecular weight of 247.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide is sourced from PubChem (CID 102051968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).