N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide

C14H13N3O2S — CID 4108258

IUPACN-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cc(NC(=S)NC(=O)C=Cc2ccccc2)no1
InChIInChI=1S/C14H13N3O2S/c1-10-9-12(17-19-10)15-14(20)16-13(18)8-7-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,17,18,20)
InChIKeyWMZIWNXDEAFSSD-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.51
Rot. Bonds3

About N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide

N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 4108258) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID4108258
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC NameN-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cc(NC(=S)NC(=O)C=Cc2ccccc2)no1
InChIInChI=1S/C14H13N3O2S/c1-10-9-12(17-19-10)15-14(20)16-13(18)8-7-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,17,18,20)
InChIKeyWMZIWNXDEAFSSD-UHFFFAOYSA-N
XLogP2.51
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
3-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 821621
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51271019
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 17274609
(E)-3-(4-tert-butylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 896549
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884426
(E)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884427
(Z)-N-(5-methyl-1,2-oxazol-3-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92955062
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
CID 21216570
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide (CID 4108258) is N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide is Cc1cc(NC(=S)NC(=O)C=Cc2ccccc2)no1.
What is the InChIKey of N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is WMZIWNXDEAFSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-9-12(17-19-10)15-14(20)16-13(18)8-7-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,17,18,20).
What are the key properties of N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide?
N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 287.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4108258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).