(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

C15H16N4OS2 — CID 54787180

IUPAC(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCCc1nnc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)s1
InChIInChI=1S/C15H16N4OS2/c1-3-13-18-19-15(22-13)17-14(21)16-12(20)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H2,16,17,19,20,21)/b9-8+
InChIKeyLRGQREMCNVLOCH-CMDGGOBGSA-N
MW332.45 g/mol
LogP2.94
Rot. Bonds4

About (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 54787180) has the molecular formula C15H16N4OS2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID54787180
Molecular FormulaC15H16N4OS2
Molecular Weight332.45 g/mol
Exact Mass332.08
IUPAC Name(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCCc1nnc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)s1
InChIInChI=1S/C15H16N4OS2/c1-3-13-18-19-15(22-13)17-14(21)16-12(20)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H2,16,17,19,20,21)/b9-8+
InChIKeyLRGQREMCNVLOCH-CMDGGOBGSA-N
XLogP2.94
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54787437
(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001
(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
(Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2247461
(E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2247463
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791702
(E)-3-(4-ethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19164261
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4936312
N-cyclopropyl-4-[(E)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]benzamide
CID 35505774
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 4628738
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 54787180) is (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is CCc1nnc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)s1.
What is the InChIKey of (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is LRGQREMCNVLOCH-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H16N4OS2/c1-3-13-18-19-15(22-13)17-14(21)16-12(20)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3,(H2,16,17,19,20,21)/b9-8+.
What are the key properties of (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 332.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 54787180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).