N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C19H16N4O3S2 — CID 3744458

IUPACN-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)C=Cc1cccs1
InChIInChI=1S/C19H16N4O3S2/c1-12-16(17(23-26-12)13-6-3-2-4-7-13)18(25)21-22-19(27)20-15(24)10-9-14-8-5-11-28-14/h2-11H,1H3,(H,21,25)(H2,20,22,24,27)
InChIKeyMIMKBKGPDPZVSW-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.06
Rot. Bonds4

About N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 3744458) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID3744458
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC NameN-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)C=Cc1cccs1
InChIInChI=1S/C19H16N4O3S2/c1-12-16(17(23-26-12)13-6-3-2-4-7-13)18(25)21-22-19(27)20-15(24)10-9-14-8-5-11-28-14/h2-11H,1H3,(H,21,25)(H2,20,22,24,27)
InChIKeyMIMKBKGPDPZVSW-UHFFFAOYSA-N
XLogP3.06
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 2811699
5-methyl-3-phenyl-N'-(2-thienylmethylene)-4-isoxazolecarbohydrazide
CID 9583377
(E)-N-[N'-(5-Methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-3-thiophen-2-yl-acrylamide
CID 2043610
(E)-N-[N'-(5-Methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-3-phenyl-acrylamide
CID 5898209
4-Fluoro-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-benzamide
CID 1881105
3-Methyl-5-thiophen-2-yl-1,2-oxazole-4-carbohydrazide
CID 2744087
(2E)-3-(4-fluorophenyl)-N-({2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]hydrazinyl}carbonothioyl)prop-2-enamide
CID 1995057
N'-(2,6-difluorobenzoyl)-3-methyl-5-thiophen-2-yl-1,2-oxazole-4-carbohydrazide
CID 2744088
3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide
CID 3658184
N'-[2-(2-fluorophenyl)sulfanylacetyl]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 9156994
N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 26419016
N'-[5-(4-fluorophenyl)thiophene-2-carbonyl]-3,5-dimethyl-1,2-oxazole-4-carbohydrazide
CID 26419018

Frequently Asked Questions

What is the IUPAC name of N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 3744458) is N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)C=Cc1cccs1.
What is the InChIKey of N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is MIMKBKGPDPZVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S2/c1-12-16(17(23-26-12)13-6-3-2-4-7-13)18(25)21-22-19(27)20-15(24)10-9-14-8-5-11-28-14/h2-11H,1H3,(H,21,25)(H2,20,22,24,27).
What are the key properties of N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 412.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 3744458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).