(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C15H14N2O2S2 — CID 836121

IUPAC(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C15H14N2O2S2/c1-19-12-6-4-11(5-7-12)16-15(20)17-14(18)9-8-13-3-2-10-21-13/h2-10H,1H3,(H2,16,17,18,20)/b9-8+
InChIKeySJGAZXVWFPPTRQ-CMDGGOBGSA-N
MW318.42 g/mol
LogP3.28
Rot. Bonds4

About (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 836121) has the molecular formula C15H14N2O2S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID836121
Molecular FormulaC15H14N2O2S2
Molecular Weight318.42 g/mol
Exact Mass318.05
IUPAC Name(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C15H14N2O2S2/c1-19-12-6-4-11(5-7-12)16-15(20)17-14(18)9-8-13-3-2-10-21-13/h2-10H,1H3,(H2,16,17,18,20)/b9-8+
InChIKeySJGAZXVWFPPTRQ-CMDGGOBGSA-N
XLogP3.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 836121) is (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is COc1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is SJGAZXVWFPPTRQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H14N2O2S2/c1-19-12-6-4-11(5-7-12)16-15(20)17-14(18)9-8-13-3-2-10-21-13/h2-10H,1H3,(H2,16,17,18,20)/b9-8+.
What are the key properties of (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 318.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 836121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).